N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide

C17H17ClN2OS — CID 918711

IUPACN-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C17H17ClN2OS/c1-10-6-11(2)8-13(7-10)16(21)20-17(22)19-14-5-4-12(3)15(18)9-14/h4-9H,1-3H3,(H2,19,20,21,22)
InChIKeyBYKYCGPZTSTSDM-UHFFFAOYSA-N
MW332.86 g/mol
LogP4.39
Rot. Bonds2

About N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide

N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide (PubChem CID 918711) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
PubChem CID918711
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC NameN-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C17H17ClN2OS/c1-10-6-11(2)8-13(7-10)16(21)20-17(22)19-14-5-4-12(3)15(18)9-14/h4-9H,1-3H3,(H2,19,20,21,22)
InChIKeyBYKYCGPZTSTSDM-UHFFFAOYSA-N
XLogP4.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 17133786
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918687
2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 28687379
N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918716
methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178527
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide
CID 2209632
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 2206227
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide
CID 4598718
3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 918770
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
CID 918694
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
CID 5090006

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide (CID 918711) is N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(C)c(Cl)c2)c1.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide?
The InChIKey is BYKYCGPZTSTSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2OS/c1-10-6-11(2)8-13(7-10)16(21)20-17(22)19-14-5-4-12(3)15(18)9-14/h4-9H,1-3H3,(H2,19,20,21,22).
What are the key properties of N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide?
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide has a molecular weight of 332.86 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 918711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).