3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid

C17H14BrClN2O4S — CID 1303806

IUPAC3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc1Br
InChIInChI=1S/C17H14BrClN2O4S/c1-2-25-14-6-4-9(7-11(14)18)15(22)21-17(26)20-13-8-10(16(23)24)3-5-12(13)19/h3-8H,2H2,1H3,(H,23,24)(H2,20,21,22,26)
InChIKeyUMRPGJWLYUZKCQ-UHFFFAOYSA-N
MW457.73 g/mol
LogP4.33
Rot. Bonds5

About 3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid

3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid (PubChem CID 1303806) has the molecular formula C17H14BrClN2O4S and a molecular weight of 457.73 g/mol. Its IUPAC name is 3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
PubChem CID1303806
Molecular FormulaC17H14BrClN2O4S
Molecular Weight457.73 g/mol
Exact Mass455.95
IUPAC Name3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc1Br
InChIInChI=1S/C17H14BrClN2O4S/c1-2-25-14-6-4-9(7-11(14)18)15(22)21-17(26)20-13-8-10(16(23)24)3-5-12(13)19/h3-8H,2H2,1H3,(H,23,24)(H2,20,21,22,26)
InChIKeyUMRPGJWLYUZKCQ-UHFFFAOYSA-N
XLogP4.33
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.73
LogP ≤ 54.33
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

4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2186689
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 54784804
2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3282679
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 17104901
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222
4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688493
3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 3546622
3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide
CID 17074083
N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982
3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 1328927
4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid?
The IUPAC name of 3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid (CID 1303806) is 3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid is CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid?
The InChIKey is UMRPGJWLYUZKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O4S/c1-2-25-14-6-4-9(7-11(14)18)15(22)21-17(26)20-13-8-10(16(23)24)3-5-12(13)19/h3-8H,2H2,1H3,(H,23,24)(H2,20,21,22,26).
What are the key properties of 3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid?
3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid has a molecular weight of 457.73 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 1303806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).