3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid

C16H13BrN2O4S — CID 2294763

IUPAC3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2)cc1Br
InChIInChI=1S/C16H13BrN2O4S/c1-23-13-6-5-9(8-12(13)17)14(20)19-16(24)18-11-4-2-3-10(7-11)15(21)22/h2-8H,1H3,(H,21,22)(H2,18,19,20,24)
InChIKeyCKXJBBBDWQUUGO-UHFFFAOYSA-N
MW409.26 g/mol
LogP3.28
Rot. Bonds4

About 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid

3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 2294763) has the molecular formula C16H13BrN2O4S and a molecular weight of 409.26 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID2294763
Molecular FormulaC16H13BrN2O4S
Molecular Weight409.26 g/mol
Exact Mass407.98
IUPAC Name3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2)cc1Br
InChIInChI=1S/C16H13BrN2O4S/c1-23-13-6-5-9(8-12(13)17)14(20)19-16(24)18-11-4-2-3-10(7-11)15(21)22/h2-8H,1H3,(H,21,22)(H2,18,19,20,24)
InChIKeyCKXJBBBDWQUUGO-UHFFFAOYSA-N
XLogP3.28
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 53.28
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

3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 4939163
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17199186
3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17223018
3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 1326744
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 3556307
3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 802596
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123662
3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54781343
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43878101
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17252485
N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17235195

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid (CID 2294763) is 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid is COc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is CKXJBBBDWQUUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4S/c1-23-13-6-5-9(8-12(13)17)14(20)19-16(24)18-11-4-2-3-10(7-11)15(21)22/h2-8H,1H3,(H,21,22)(H2,18,19,20,24).
What are the key properties of 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid?
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 409.26 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 2294763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).