5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid

C17H15BrN2O4S — CID 1305042

IUPAC5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C17H15BrN2O4S/c1-2-24-12-5-3-4-10(8-12)15(21)20-17(25)19-14-7-6-11(18)9-13(14)16(22)23/h3-9H,2H2,1H3,(H,22,23)(H2,19,20,21,25)
InChIKeyUFCGSZDSYFQNQB-UHFFFAOYSA-N
MW423.29 g/mol
LogP3.67
Rot. Bonds5

About 5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid

5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 1305042) has the molecular formula C17H15BrN2O4S and a molecular weight of 423.29 g/mol. Its IUPAC name is 5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID1305042
Molecular FormulaC17H15BrN2O4S
Molecular Weight423.29 g/mol
Exact Mass421.99
IUPAC Name5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C17H15BrN2O4S/c1-2-24-12-5-3-4-10(8-12)15(21)20-17(25)19-14-7-6-11(18)9-13(14)16(22)23/h3-9H,2H2,1H3,(H,22,23)(H2,19,20,21,25)
InChIKeyUFCGSZDSYFQNQB-UHFFFAOYSA-N
XLogP3.67
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 53.67
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

5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 4513373
methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
CID 4957681
5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4513781
5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid
CID 4513562
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 4957748
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide
CID 22775772
N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4957707
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17115492
3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 4957662
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957810
3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3280416
N-[(2,3-dichlorophenyl)carbamothioyl]-3-ethoxybenzamide
CID 1227601

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid (CID 1305042) is 5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid is CCOc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)c1.
What is the InChIKey of 5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is UFCGSZDSYFQNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4S/c1-2-24-12-5-3-4-10(8-12)15(21)20-17(25)19-14-7-6-11(18)9-13(14)16(22)23/h3-9H,2H2,1H3,(H,22,23)(H2,19,20,21,25).
What are the key properties of 5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid?
5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 423.29 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 1305042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).