N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide

C17H17ClN2O2S — CID 815869

IUPACN-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccc(C)c(C)c2)cc1Cl
InChIInChI=1S/C17H17ClN2O2S/c1-10-4-5-12(8-11(10)2)16(21)20-17(23)19-13-6-7-15(22-3)14(18)9-13/h4-9H,1-3H3,(H2,19,20,21,23)
InChIKeyWYBLUOWMPSRKPA-UHFFFAOYSA-N
MW348.86 g/mol
LogP4.09
Rot. Bonds3

About N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide

N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide (PubChem CID 815869) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
PubChem CID815869
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC NameN-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccc(C)c(C)c2)cc1Cl
InChIInChI=1S/C17H17ClN2O2S/c1-10-4-5-12(8-11(10)2)16(21)20-17(23)19-13-6-7-15(22-3)14(18)9-13/h4-9H,1-3H3,(H2,19,20,21,23)
InChIKeyWYBLUOWMPSRKPA-UHFFFAOYSA-N
XLogP4.09
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide 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

3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
CID 5090006
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139335
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride
CID 87563540
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1242386
N-[(3,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 2278928
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 5183804
methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178527
N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
N-(3-chloro-4-methoxyphenyl)-3,4-dimethoxybenzamide
CID 795184
propyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate
CID 2278731

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide (CID 815869) is N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide is COc1ccc(NC(=S)NC(=O)c2ccc(C)c(C)c2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide?
The InChIKey is WYBLUOWMPSRKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-10-4-5-12(8-11(10)2)16(21)20-17(23)19-13-6-7-15(22-3)14(18)9-13/h4-9H,1-3H3,(H2,19,20,21,23).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide?
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide has a molecular weight of 348.86 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 815869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).