O-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate

C14H12ClNOS — CID 901822

IUPACO-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate
SMILESCc1ccc(OC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H12ClNOS/c1-10-2-8-13(9-3-10)17-14(18)16-12-6-4-11(15)5-7-12/h2-9H,1H3,(H,16,18)
InChIKeyJIGBJVHYEQTADP-UHFFFAOYSA-N
MW277.78 g/mol
LogP4.42
Rot. Bonds2

About O-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate

O-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate (PubChem CID 901822) has the molecular formula C14H12ClNOS and a molecular weight of 277.78 g/mol. Its IUPAC name is O-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate.

Molecular Properties

Compound NameO-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate
PubChem CID901822
Molecular FormulaC14H12ClNOS
Molecular Weight277.78 g/mol
Exact Mass277.03
IUPAC NameO-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate
SMILESCc1ccc(OC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H12ClNOS/c1-10-2-8-13(9-3-10)17-14(18)16-12-6-4-11(15)5-7-12/h2-9H,1H3,(H,16,18)
InChIKeyJIGBJVHYEQTADP-UHFFFAOYSA-N
XLogP4.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze O-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate 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

O-[4-[(4-chlorophenyl)carbamoyl]phenyl] N-(4-chlorophenyl)carbamothioate
CID 4623956
1-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
CID 134101285
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 1209279
3-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enethioamide
CID 154210328
2-(4-chlorophenoxy)-N-(4-methylphenyl)propanamide
CID 4943921
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
[4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate
CID 154605991
1-(4-chlorophenyl)-3-[(4-methylphenyl)carbamothioylamino]urea
CID 832889
1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(4-methylphenyl)urea
CID 841025
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
(4-acetamidophenyl) 4-chlorobenzoate
CID 586902
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384

Frequently Asked Questions

What is the IUPAC name of O-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate?
The IUPAC name of O-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate (CID 901822) is O-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate.
What is the SMILES notation for O-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate?
The canonical SMILES for O-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate is Cc1ccc(OC(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of O-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate?
The InChIKey is JIGBJVHYEQTADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNOS/c1-10-2-8-13(9-3-10)17-14(18)16-12-6-4-11(15)5-7-12/h2-9H,1H3,(H,16,18).
What are the key properties of O-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate?
O-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate has a molecular weight of 277.78 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate is sourced from PubChem (CID 901822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).