5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide

C17H17ClN2O2S — CID 1121132

IUPAC5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(C)cc(C)c1
InChIInChI=1S/C17H17ClN2O2S/c1-10-6-11(2)8-13(7-10)19-17(23)20-16(21)14-9-12(18)4-5-15(14)22-3/h4-9H,1-3H3,(H2,19,20,21,23)
InChIKeyVHSDESNVEJMAIO-UHFFFAOYSA-N
MW348.86 g/mol
LogP4.09
Rot. Bonds3

About 5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide

5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide (PubChem CID 1121132) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
PubChem CID1121132
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(C)cc(C)c1
InChIInChI=1S/C17H17ClN2O2S/c1-10-6-11(2)8-13(7-10)19-17(23)20-16(21)14-9-12(18)4-5-15(14)22-3/h4-9H,1-3H3,(H2,19,20,21,23)
InChIKeyVHSDESNVEJMAIO-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'}

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Related Compounds

N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide
CID 1227606
2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid
CID 1304122
5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 19631475
5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1143892
5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1333237
5-chloro-N'-(3,5-dimethylbenzoyl)-2-methoxybenzohydrazide
CID 2469214
5-(2,4-dichlorophenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 22777171
3-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
CID 2281585
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214827
5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2284680
5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 28687745

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide (CID 1121132) is 5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(C)cc(C)c1.
What is the InChIKey of 5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide?
The InChIKey is VHSDESNVEJMAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-10-6-11(2)8-13(7-10)19-17(23)20-16(21)14-9-12(18)4-5-15(14)22-3/h4-9H,1-3H3,(H2,19,20,21,23).
What are the key properties of 5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide?
5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide 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 5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 1121132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).