Sodium {[4-(carboxylatomethyl)piperazin-1-yl]sulfanyl}carbonothioyl--mercury (2/2/1)

CAS Number: 64046-01-1

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[O-]C(CN(CC1)CCN1SC=S)=O.[O-]C(CN(CC1)CCN1SC=S)=O.[Na+].[Na+].[Hg]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

Hg.C7H10N2O2S2.C7H10N2O2S2.Na.Na

Molecular Weight

218.3

Drug-likeness

-5.8095

CAS

64046-01-1

InChI key

CLIRMVOIJHKNLJ-UHFFFAOYSA-L

SMILES

[O-]C(CN(CC1)CCN1SC=S)=O.[O-]C(CN(CC1)CCN1SC=S)=O.[Na+].[Na+].[Hg]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	64046-01-1
Molecule Name	Sodium {[4-(carboxylatomethyl)piperazin-1-yl]sulfanyl}carbonothioyl--mercury (2/2/1)
Molecular Formula	Hg.C7H10N2O2S2.C7H10N2O2S2.Na.Na
SMILES	[O-]C(CN(CC1)CCN1SC=S)=O.[O-]C(CN(CC1)CCN1SC=S)=O.[Na+].[Na+].[Hg]
InChI	InChI=1S/2C7H11N2O2S2.Hg.2Na/c210-7(11)5-8-1-3-9(4-2-8)13-6-12;;;/h21-5H2,(H,10,11);;;/q;;;2*+1/p-2
InChI Key	CLIRMVOIJHKNLJ-UHFFFAOYSA-L
CanonicalSyTyLFy	477995de79206891
TotalMolweight	683.171
Molecular Weight	218.3
MonoisotopicMass	218.018368
CLogP	-3.7968
CLogS	0.9
H Acceptors	4
TotalSurfaceArea	158.13
Relative PSA	0.50534
PolarSurfaceArea	104
Drug-likeness	-5.8095
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.76923
Molecula Flexibility	0.59243
Molecular Complexity	0.55537
Fragments	5
Non HAtoms	13
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	4
Rings Closures	1
Small Rings	1
Sp3Atoms	10
Symmetricatoms	2
Amines	1
AlkylAmines	1
BasicNitrogens	1
AcidicOxygens	1

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078	ChemrytIQ
1000018-44-9	none	none	none	C13H16N2O5	280.279	-2.3885	ChemrytIQ
100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859	ChemrytIQ
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986	ChemrytIQ
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651	ChemrytIQ
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858	ChemrytIQ
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275	ChemrytIQ
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76	ChemrytIQ
10-00-4	none	none	none	C28H34O8	498.57	-4.8409	ChemrytIQ
100-68-5	none	none	none	C7H8S	124.207	-1.735	ChemrytIQ
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087	ChemrytIQ
100-91-4	none	none	high	C17H25NO3	291.39	3.3475	ChemrytIQ
1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608	ChemrytIQ
100009-23-2	none	none	high	C17H22	226.362	-9.7346	ChemrytIQ
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702	ChemrytIQ
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061	ChemrytIQ
100012-67-7	high	high	high	C12H12O5	236.222	-19.846	ChemrytIQ
1000017-94-6	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
100-47-0	high	none	high	C7H5N	103.124	-6.0498	ChemrytIQ
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1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
100-65-2	high	none	none	C6H7NO	109.128	-1.548	ChemrytIQ
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187	ChemrytIQ
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176	ChemrytIQ
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100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133	ChemrytIQ
100-79-8	none	low	none	C6H12O3	132.158	-9.8672	ChemrytIQ
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843	ChemrytIQ
100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706	ChemrytIQ
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
100-92-5	none	none	none	C11H17N	163.263	1.1672	ChemrytIQ
1000166-63-1	none	high	none	C20H23N8O2Br	487.361	-0.90793	ChemrytIQ
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1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124	ChemrytIQ
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788	ChemrytIQ
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100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
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100-76-5	none	none	high	C7H13N	111.187	3.5517	ChemrytIQ
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