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

C16H11Cl3N2O3S — CID 28687511

IUPAC2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C16H11Cl3N2O3S/c1-7-2-3-8(4-10(7)17)14(22)21-16(25)20-13-5-9(15(23)24)11(18)6-12(13)19/h2-6H,1H3,(H,23,24)(H2,20,21,22,25)
InChIKeyILJNPTGSLYZCMP-UHFFFAOYSA-N
MW417.70 g/mol
LogP4.78
Rot. Bonds3

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

2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid (PubChem CID 28687511) has the molecular formula C16H11Cl3N2O3S and a molecular weight of 417.70 g/mol. Its IUPAC name is 2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid
PubChem CID28687511
Molecular FormulaC16H11Cl3N2O3S
Molecular Weight417.70 g/mol
Exact Mass415.96
IUPAC Name2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C16H11Cl3N2O3S/c1-7-2-3-8(4-10(7)17)14(22)21-16(25)20-13-5-9(15(23)24)11(18)6-12(13)19/h2-6H,1H3,(H,23,24)(H2,20,21,22,25)
InChIKeyILJNPTGSLYZCMP-UHFFFAOYSA-N
XLogP4.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.70
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688013
5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid
CID 28686974
2,4-dichloro-5-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688469
2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
CID 28687675
4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 5183804
N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1335803
2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 28687379
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918711
2,4-dichloro-5-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid
CID 28671342
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid (CID 28687511) is 2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid is Cc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is ILJNPTGSLYZCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N2O3S/c1-7-2-3-8(4-10(7)17)14(22)21-16(25)20-13-5-9(15(23)24)11(18)6-12(13)19/h2-6H,1H3,(H,23,24)(H2,20,21,22,25).
What are the key properties of 2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid?
2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 417.70 g/mol, XLogP of 4.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 28687511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).