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

C17H14Cl2N2O5S — CID 28688469

IUPAC2,4-dichloro-5-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc1OC
InChIInChI=1S/C17H14Cl2N2O5S/c1-25-13-4-3-8(5-14(13)26-2)15(22)21-17(27)20-12-6-9(16(23)24)10(18)7-11(12)19/h3-7H,1-2H3,(H,23,24)(H2,20,21,22,27)
InChIKeyCNYIRAVYAPNVOP-UHFFFAOYSA-N
MW429.28 g/mol
LogP3.84
Rot. Bonds5

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

2,4-dichloro-5-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 28688469) has the molecular formula C17H14Cl2N2O5S and a molecular weight of 429.28 g/mol. Its IUPAC name is 2,4-dichloro-5-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID28688469
Molecular FormulaC17H14Cl2N2O5S
Molecular Weight429.28 g/mol
Exact Mass428.00
IUPAC Name2,4-dichloro-5-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc1OC
InChIInChI=1S/C17H14Cl2N2O5S/c1-25-13-4-3-8(5-14(13)26-2)15(22)21-17(27)20-12-6-9(16(23)24)10(18)7-11(12)19/h3-7H,1-2H3,(H,23,24)(H2,20,21,22,27)
InChIKeyCNYIRAVYAPNVOP-UHFFFAOYSA-N
XLogP3.84
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4-dichloro-5-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688013
2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 28687511
5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid
CID 28686974
2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
CID 28687675
3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 1328927
4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid
CID 28688479
4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688493
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 5183804
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 881520
3-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
CID 2281585

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2,4-dichloro-5-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoic acid (CID 28688469) is 2,4-dichloro-5-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2,4-dichloro-5-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoic acid is COc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc1OC.
What is the InChIKey of 2,4-dichloro-5-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is CNYIRAVYAPNVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O5S/c1-25-13-4-3-8(5-14(13)26-2)15(22)21-17(27)20-12-6-9(16(23)24)10(18)7-11(12)19/h3-7H,1-2H3,(H,23,24)(H2,20,21,22,27).
What are the key properties of 2,4-dichloro-5-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoic acid?
2,4-dichloro-5-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 429.28 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 28688469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).