Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

C25H31N5S | Cheminformatics

1-[(E)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-(2-phenylethyl)thiourea

Molecular Formula : C25H31N5S | Mutagenic : high | Tumorigenic : none | Reproductive Effective : high |

MolName : 1-[(E)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-(2-phenylethyl)thiourea

MolecularFormula : C25H31N5S

Smiles : S=C(NCCc1ccccc1)N/N=C(\C(C1)C2)/C3(Cc4ccccc4)CN2CCN1C3

InChI : InChI=1S/C25H31N5S/c31-24(26-12-11-20-7-3-1-4-8-20)28-27-23-22-16-29-13-14-30(17-22)19-25(23,18-29)15-21-9-5-2-6-10-21/h1-10,22H,11-19H2,(H2,26,28,31)

InChIK : XXIWXQDVCLYAQC-UHFFFAOYSA-N

TotalMolweight : 433.622

Molweight : 433.622

MonoisotopicMass : 433.230015

CLogP : 3.7532

CLogS : -3.471

H Acceptors : 5

H Donors : 2

TotalSurfaceArea : 338.47

Relative PSA : 0.20542

PolarSurfaceArea : 74.99

Druglikeness : 5.0616

Mutagenic : high

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : thio-amide/urea

Shape Index : 0.54839

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 6

Rings Closures : 5

Small Rings : 6

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 14

Symmetricatoms : 8

Amines : 2

AlkylAmines : 2

BasicNitrogens : 2

StereoCon :

Request More Details | 1-[(E)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-(2-phenylethyl)thiourea


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments