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

C19H19BrN2O4S — CID 91673612

IUPAC4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Br)cc1
InChIInChI=1S/C19H19BrN2O4S/c1-2-3-10-26-14-7-4-12(5-8-14)17(23)22-19(27)21-16-11-13(18(24)25)6-9-15(16)20/h4-9,11H,2-3,10H2,1H3,(H,24,25)(H2,21,22,23,27)
InChIKeyMKDKMJXYLDCMKP-UHFFFAOYSA-N
MW451.34 g/mol
LogP4.45
Rot. Bonds7

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

4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 91673612) has the molecular formula C19H19BrN2O4S and a molecular weight of 451.34 g/mol. Its IUPAC name is 4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID91673612
Molecular FormulaC19H19BrN2O4S
Molecular Weight451.34 g/mol
Exact Mass450.02
IUPAC Name4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Br)cc1
InChIInChI=1S/C19H19BrN2O4S/c1-2-3-10-26-14-7-4-12(5-8-14)17(23)22-19(27)21-16-11-13(18(24)25)6-9-15(16)20/h4-9,11H,2-3,10H2,1H3,(H,24,25)(H2,21,22,23,27)
InChIKeyMKDKMJXYLDCMKP-UHFFFAOYSA-N
XLogP4.45
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687969
5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid
CID 4513562
3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 1327269
3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 29079757
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 28701519
4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131060
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid (CID 91673612) is 4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid is CCCCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Br)cc1.
What is the InChIKey of 4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is MKDKMJXYLDCMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4S/c1-2-3-10-26-14-7-4-12(5-8-14)17(23)22-19(27)21-16-11-13(18(24)25)6-9-15(16)20/h4-9,11H,2-3,10H2,1H3,(H,24,25)(H2,21,22,23,27).
What are the key properties of 4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid?
4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 451.34 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 91673612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).