2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid

C16H11Cl3N2O4S — CID 28688013

IUPAC2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C16H11Cl3N2O4S/c1-25-13-3-2-7(4-11(13)19)14(22)21-16(26)20-12-5-8(15(23)24)9(17)6-10(12)18/h2-6H,1H3,(H,23,24)(H2,20,21,22,26)
InChIKeyHKPWGFKDGSCFNT-UHFFFAOYSA-N
MW433.70 g/mol
LogP4.48
Rot. Bonds4

About 2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid

2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 28688013) has the molecular formula C16H11Cl3N2O4S and a molecular weight of 433.70 g/mol. Its IUPAC name is 2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID28688013
Molecular FormulaC16H11Cl3N2O4S
Molecular Weight433.70 g/mol
Exact Mass431.95
IUPAC Name2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C16H11Cl3N2O4S/c1-25-13-3-2-7(4-11(13)19)14(22)21-16(26)20-12-5-8(15(23)24)9(17)6-10(12)18/h2-6H,1H3,(H,23,24)(H2,20,21,22,26)
InChIKeyHKPWGFKDGSCFNT-UHFFFAOYSA-N
XLogP4.48
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.70
LogP ≤ 54.48
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

2,4-dichloro-5-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688469
2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 28687511
5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid
CID 28686974
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 5183804
3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 1328927
2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
CID 28687675
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide
CID 1317505
3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 22778973
N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride
CID 87563540
4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688493
3-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
CID 2281585

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid (CID 28688013) is 2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid is COc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is HKPWGFKDGSCFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N2O4S/c1-25-13-3-2-7(4-11(13)19)14(22)21-16(26)20-12-5-8(15(23)24)9(17)6-10(12)18/h2-6H,1H3,(H,23,24)(H2,20,21,22,26).
What are the key properties of 2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid?
2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 433.70 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 28688013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).