(4-methylphenyl) 3-(4-chlorophenyl)sulfanyl-2-methyl-N-phenylprop-2-enimidothioate

C23H20ClNS2 — CID 59498100

IUPAC(4-methylphenyl) 3-(4-chlorophenyl)sulfanyl-2-methyl-N-phenylprop-2-enimidothioate
SMILESCC(=CSc1ccc(Cl)cc1)/C(=N\c1ccccc1)Sc1ccc(C)cc1
InChIInChI=1S/C23H20ClNS2/c1-17-8-12-22(13-9-17)27-23(25-20-6-4-3-5-7-20)18(2)16-26-21-14-10-19(24)11-15-21/h3-16H,1-2H3/b18-16?,25-23+
InChIKeyUTMNUNFYVJXPSO-KDKGEZKWSA-N
MW410.01 g/mol
LogP8.17
Rot. Bonds5

About (4-methylphenyl) 3-(4-chlorophenyl)sulfanyl-2-methyl-N-phenylprop-2-enimidothioate

(4-methylphenyl) 3-(4-chlorophenyl)sulfanyl-2-methyl-N-phenylprop-2-enimidothioate (PubChem CID 59498100) has the molecular formula C23H20ClNS2 and a molecular weight of 410.01 g/mol. Its IUPAC name is (4-methylphenyl) 3-(4-chlorophenyl)sulfanyl-2-methyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Name(4-methylphenyl) 3-(4-chlorophenyl)sulfanyl-2-methyl-N-phenylprop-2-enimidothioate
PubChem CID59498100
Molecular FormulaC23H20ClNS2
Molecular Weight410.01 g/mol
Exact Mass409.07
IUPAC Name(4-methylphenyl) 3-(4-chlorophenyl)sulfanyl-2-methyl-N-phenylprop-2-enimidothioate
SMILESCC(=CSc1ccc(Cl)cc1)/C(=N\c1ccccc1)Sc1ccc(C)cc1
InChIInChI=1S/C23H20ClNS2/c1-17-8-12-22(13-9-17)27-23(25-20-6-4-3-5-7-20)18(2)16-26-21-14-10-19(24)11-15-21/h3-16H,1-2H3/b18-16?,25-23+
InChIKeyUTMNUNFYVJXPSO-KDKGEZKWSA-N
XLogP8.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.01
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4-methylphenyl) 3-(4-chlorophenyl)sulfanyl-2-methyl-N-phenylprop-2-enimidothioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3-(4-chlorophenyl)sulfanyl-2-methyl-N-phenylprop-2-enimidothioate?
The IUPAC name of (4-methylphenyl) 3-(4-chlorophenyl)sulfanyl-2-methyl-N-phenylprop-2-enimidothioate (CID 59498100) is (4-methylphenyl) 3-(4-chlorophenyl)sulfanyl-2-methyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for (4-methylphenyl) 3-(4-chlorophenyl)sulfanyl-2-methyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for (4-methylphenyl) 3-(4-chlorophenyl)sulfanyl-2-methyl-N-phenylprop-2-enimidothioate is CC(=CSc1ccc(Cl)cc1)/C(=N\c1ccccc1)Sc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl) 3-(4-chlorophenyl)sulfanyl-2-methyl-N-phenylprop-2-enimidothioate?
The InChIKey is UTMNUNFYVJXPSO-KDKGEZKWSA-N. The full InChI is InChI=1S/C23H20ClNS2/c1-17-8-12-22(13-9-17)27-23(25-20-6-4-3-5-7-20)18(2)16-26-21-14-10-19(24)11-15-21/h3-16H,1-2H3/b18-16?,25-23+.
What are the key properties of (4-methylphenyl) 3-(4-chlorophenyl)sulfanyl-2-methyl-N-phenylprop-2-enimidothioate?
(4-methylphenyl) 3-(4-chlorophenyl)sulfanyl-2-methyl-N-phenylprop-2-enimidothioate has a molecular weight of 410.01 g/mol, XLogP of 8.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3-(4-chlorophenyl)sulfanyl-2-methyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 59498100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).