4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid

C18H17ClN2O6S — CID 28688493

IUPAC4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1cc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc(OC)c1OC
InChIInChI=1S/C18H17ClN2O6S/c1-25-13-7-10(8-14(26-2)15(13)27-3)16(22)21-18(28)20-12-6-9(17(23)24)4-5-11(12)19/h4-8H,1-3H3,(H,23,24)(H2,20,21,22,28)
InChIKeyYEKNECMKWVBTHE-UHFFFAOYSA-N
MW424.86 g/mol
LogP3.19
Rot. Bonds6

About 4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid

4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 28688493) has the molecular formula C18H17ClN2O6S and a molecular weight of 424.86 g/mol. Its IUPAC name is 4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID28688493
Molecular FormulaC18H17ClN2O6S
Molecular Weight424.86 g/mol
Exact Mass424.05
IUPAC Name4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1cc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc(OC)c1OC
InChIInChI=1S/C18H17ClN2O6S/c1-25-13-7-10(8-14(26-2)15(13)27-3)16(22)21-18(28)20-12-6-9(17(23)24)4-5-11(12)19/h4-8H,1-3H3,(H,23,24)(H2,20,21,22,28)
InChIKeyYEKNECMKWVBTHE-UHFFFAOYSA-N
XLogP3.19
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 22778973
3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688499
3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 1328927
4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222
4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 4506185
3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 1303806
4-chloro-3-[(3,5-dichloro-4-methoxybenzoyl)amino]benzoic acid
CID 28673811
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 5183804
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5146034
3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 28687195

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid (CID 28688493) is 4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid is COc1cc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc(OC)c1OC.
What is the InChIKey of 4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is YEKNECMKWVBTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6S/c1-25-13-7-10(8-14(26-2)15(13)27-3)16(22)21-18(28)20-12-6-9(17(23)24)4-5-11(12)19/h4-8H,1-3H3,(H,23,24)(H2,20,21,22,28).
What are the key properties of 4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid?
4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 424.86 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 28688493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).