3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid

C17H15ClN2O4S — CID 5183804

IUPAC3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2C)cc1Cl
InChIInChI=1S/C17H15ClN2O4S/c1-9-3-4-11(16(22)23)8-13(9)19-17(25)20-15(21)10-5-6-14(24-2)12(18)7-10/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,25)
InChIKeyCMDJAZFITZBULO-UHFFFAOYSA-N
MW378.84 g/mol
LogP3.48
Rot. Bonds4

About 3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid

3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid (PubChem CID 5183804) has the molecular formula C17H15ClN2O4S and a molecular weight of 378.84 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
PubChem CID5183804
Molecular FormulaC17H15ClN2O4S
Molecular Weight378.84 g/mol
Exact Mass378.04
IUPAC Name3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2C)cc1Cl
InChIInChI=1S/C17H15ClN2O4S/c1-9-3-4-11(16(22)23)8-13(9)19-17(25)20-15(21)10-5-6-14(24-2)12(18)7-10/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,25)
InChIKeyCMDJAZFITZBULO-UHFFFAOYSA-N
XLogP3.48
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 1328927
4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999
3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 22778973
2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688013
3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide
CID 1317505
3-[(3-chloro-4-methoxybenzoyl)amino]-4-methoxybenzoic acid
CID 28673376
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869
4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
CID 2294511
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 2281999
4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688493
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
CID 5090006
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid (CID 5183804) is 3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid is COc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2C)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid?
The InChIKey is CMDJAZFITZBULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4S/c1-9-3-4-11(16(22)23)8-13(9)19-17(25)20-15(21)10-5-6-14(24-2)12(18)7-10/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,25).
What are the key properties of 3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid?
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid has a molecular weight of 378.84 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid is sourced from PubChem (CID 5183804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).