2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid

C17H13BrCl2N2O4S — CID 3282679

IUPAC2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
SMILESCCOc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1Br
InChIInChI=1S/C17H13BrCl2N2O4S/c1-2-26-13-4-3-8(5-11(13)18)15(23)22-17(27)21-14-10(16(24)25)6-9(19)7-12(14)20/h3-7H,2H2,1H3,(H,24,25)(H2,21,22,23,27)
InChIKeyHRGMTHRPUDJLIX-UHFFFAOYSA-N
MW492.18 g/mol
LogP4.98
Rot. Bonds5

About 2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid

2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid (PubChem CID 3282679) has the molecular formula C17H13BrCl2N2O4S and a molecular weight of 492.18 g/mol. Its IUPAC name is 2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
PubChem CID3282679
Molecular FormulaC17H13BrCl2N2O4S
Molecular Weight492.18 g/mol
Exact Mass489.92
IUPAC Name2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
SMILESCCOc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1Br
InChIInChI=1S/C17H13BrCl2N2O4S/c1-2-26-13-4-3-8(5-11(13)18)15(23)22-17(27)21-14-10(16(24)25)6-9(19)7-12(14)20/h3-7H,2H2,1H3,(H,24,25)(H2,21,22,23,27)
InChIKeyHRGMTHRPUDJLIX-UHFFFAOYSA-N
XLogP4.98
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.18
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic 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

3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3280416
3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 1303806
2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3280424
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide
CID 17074083
N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982
3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 3280413
3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid
CID 3280420
3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide
CID 4509618
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 54784804
3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3284584

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid?
The IUPAC name of 2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid (CID 3282679) is 2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid.
What is the SMILES notation for 2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid?
The canonical SMILES for 2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid is CCOc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid?
The InChIKey is HRGMTHRPUDJLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl2N2O4S/c1-2-26-13-4-3-8(5-11(13)18)15(23)22-17(27)21-14-10(16(24)25)6-9(19)7-12(14)20/h3-7H,2H2,1H3,(H,24,25)(H2,21,22,23,27).
What are the key properties of 2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid?
2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid has a molecular weight of 492.18 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid is sourced from PubChem (CID 3282679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).