S-(4-methylphenyl) 2-(2-phenylprop-1-enylideneamino)benzenecarbothioate

C23H19NOS — CID 101374814

IUPACS-(4-methylphenyl) 2-(2-phenylprop-1-enylideneamino)benzenecarbothioate
SMILESCC(=C=Nc1ccccc1C(=O)Sc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C23H19NOS/c1-17-12-14-20(15-13-17)26-23(25)21-10-6-7-11-22(21)24-16-18(2)19-8-4-3-5-9-19/h3-15H,1-2H3
InChIKeySDHKPLAYPHWUCX-UHFFFAOYSA-N
MW357.48 g/mol
LogP6.33
Rot. Bonds4

About S-(4-methylphenyl) 2-(2-phenylprop-1-enylideneamino)benzenecarbothioate

S-(4-methylphenyl) 2-(2-phenylprop-1-enylideneamino)benzenecarbothioate (PubChem CID 101374814) has the molecular formula C23H19NOS and a molecular weight of 357.48 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-(2-phenylprop-1-enylideneamino)benzenecarbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-(2-phenylprop-1-enylideneamino)benzenecarbothioate
PubChem CID101374814
Molecular FormulaC23H19NOS
Molecular Weight357.48 g/mol
Exact Mass357.12
IUPAC NameS-(4-methylphenyl) 2-(2-phenylprop-1-enylideneamino)benzenecarbothioate
SMILESCC(=C=Nc1ccccc1C(=O)Sc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C23H19NOS/c1-17-12-14-20(15-13-17)26-23(25)21-10-6-7-11-22(21)24-16-18(2)19-8-4-3-5-9-19/h3-15H,1-2H3
InChIKeySDHKPLAYPHWUCX-UHFFFAOYSA-N
XLogP6.33
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(4-methylphenyl) 2-(2-phenylprop-1-enylideneamino)benzenecarbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-(4-methylphenyl) 2-(2,2-diphenylethenylideneamino)benzenecarbothioate
CID 101374813
S-pyridin-4-yl 2-(2,2-diphenylethenylideneamino)benzenecarbothioate
CID 11632845
S-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate
CID 101374803
4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one
CID 3570696
S-phenyl 2-benzoyl-4-methylbenzenecarbothioate
CID 10544566
(Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid
CID 5385343
S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate
CID 569413
S-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate
CID 177065206
1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene
CID 168721468
N-benzhydrylidene-2-(2,2-diphenylethenylideneamino)benzamide
CID 11306080
2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone
CID 174815281
1-S,4-S-diphenyl benzene-1,4-dicarbothioate
CID 15851968

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2-(2-phenylprop-1-enylideneamino)benzenecarbothioate?
The IUPAC name of S-(4-methylphenyl) 2-(2-phenylprop-1-enylideneamino)benzenecarbothioate (CID 101374814) is S-(4-methylphenyl) 2-(2-phenylprop-1-enylideneamino)benzenecarbothioate.
What is the SMILES notation for S-(4-methylphenyl) 2-(2-phenylprop-1-enylideneamino)benzenecarbothioate?
The canonical SMILES for S-(4-methylphenyl) 2-(2-phenylprop-1-enylideneamino)benzenecarbothioate is CC(=C=Nc1ccccc1C(=O)Sc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of S-(4-methylphenyl) 2-(2-phenylprop-1-enylideneamino)benzenecarbothioate?
The InChIKey is SDHKPLAYPHWUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NOS/c1-17-12-14-20(15-13-17)26-23(25)21-10-6-7-11-22(21)24-16-18(2)19-8-4-3-5-9-19/h3-15H,1-2H3.
What are the key properties of S-(4-methylphenyl) 2-(2-phenylprop-1-enylideneamino)benzenecarbothioate?
S-(4-methylphenyl) 2-(2-phenylprop-1-enylideneamino)benzenecarbothioate has a molecular weight of 357.48 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2-(2-phenylprop-1-enylideneamino)benzenecarbothioate is sourced from PubChem (CID 101374814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).