N-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide

C17H17ClN2OS — CID 918712

IUPACN-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2cccc(Cl)c2C)c1
InChIInChI=1S/C17H17ClN2OS/c1-10-7-11(2)9-13(8-10)16(21)20-17(22)19-15-6-4-5-14(18)12(15)3/h4-9H,1-3H3,(H2,19,20,21,22)
InChIKeyIBNUTGPMUUDYBY-UHFFFAOYSA-N
MW332.86 g/mol
LogP4.39
Rot. Bonds2

About N-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide

N-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide (PubChem CID 918712) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is N-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
PubChem CID918712
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC NameN-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2cccc(Cl)c2C)c1
InChIInChI=1S/C17H17ClN2OS/c1-10-7-11(2)9-13(8-10)16(21)20-17(22)19-15-6-4-5-14(18)12(15)3/h4-9H,1-3H3,(H2,19,20,21,22)
InChIKeyIBNUTGPMUUDYBY-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

4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide
CID 5153818
N-[(3-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 739014
N-[(2,6-dihydroxyphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 90205274
N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918716
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 22775730
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918711
N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide
CID 916614
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
N-(3-chloro-2-methylphenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]acetamide
CID 9216946
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956849
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918692
2,6-dichloro-N-[(2-chlorophenyl)carbamothioyl]pyridine-4-carboxamide
CID 2774104

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide (CID 918712) is N-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NC(=S)Nc2cccc(Cl)c2C)c1.
What is the InChIKey of N-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide?
The InChIKey is IBNUTGPMUUDYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2OS/c1-10-7-11(2)9-13(8-10)16(21)20-17(22)19-15-6-4-5-14(18)12(15)3/h4-9H,1-3H3,(H2,19,20,21,22).
What are the key properties of N-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide?
N-[(3-chloro-2-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-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 918712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).