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

C18H19N3O2S | Cheminformatics
Menu

1-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(2-phenylethyl)thiourea

Molecular Formula : C18H19N3O2S | Mutagenic : high | Tumorigenic : none | Reproductive Effective : high |
1-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(2-phenylethyl)thiourea is a drug-like molecule.

MolName : 1-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(2-phenylethyl)thiourea

MolecularFormula : C18H19N3O2S

Smiles : S=C(NCCc1ccccc1)N/N=C\c(cc1)cc2c1OCCO2

InChI : InChI=1S/C18H19N3O2S/c24-18(19-9-8-14-4-2-1-3-5-14)21-20-13-15-6-7-16-17(12-15)23-11-10-22-16/h1-7,12-13H,8-11H2,(H2,19,21,24)

InChIK : CPFBWHUFHYLLSH-UHFFFAOYSA-N

TotalMolweight : 341.434

Molweight : 341.434

MonoisotopicMass : 341.119797

CLogP : 3.7105

CLogS : -4.431

H Acceptors : 5

H Donors : 2

TotalSurfaceArea : 274.95

Relative PSA : 0.2998

PolarSurfaceArea : 86.97

Druglikeness : -4.4035

Mutagenic : high

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde; thio-amide/urea

Shape Index : 0.70833

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 2

StereoCon :

Click to Load Molecule:
1 - 1-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(2-phenylethyl)thiourea
2 - 1-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(2-phenylethyl)thiourea
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off

Request More Details | 1-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(2-phenylethyl)thiourea


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