5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid

C18H17BrN2O4S — CID 4513562

IUPAC5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C18H17BrN2O4S/c1-2-9-25-13-6-3-11(4-7-13)16(22)21-18(26)20-15-8-5-12(19)10-14(15)17(23)24/h3-8,10H,2,9H2,1H3,(H,23,24)(H2,20,21,22,26)
InChIKeyXFNDATLXCNKTAB-UHFFFAOYSA-N
MW437.32 g/mol
LogP4.06
Rot. Bonds6

About 5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid

5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 4513562) has the molecular formula C18H17BrN2O4S and a molecular weight of 437.32 g/mol. Its IUPAC name is 5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID4513562
Molecular FormulaC18H17BrN2O4S
Molecular Weight437.32 g/mol
Exact Mass436.01
IUPAC Name5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C18H17BrN2O4S/c1-2-9-25-13-6-3-11(4-7-13)16(22)21-18(26)20-15-8-5-12(19)10-14(15)17(23)24/h3-8,10H,2,9H2,1H3,(H,23,24)(H2,20,21,22,26)
InChIKeyXFNDATLXCNKTAB-UHFFFAOYSA-N
XLogP4.06
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 54.06
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-[(4-propoxybenzoyl)amino]benzoic acid
CID 2258349
5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
CID 1305042
4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid
CID 91673612
4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687969
2-[(4-propoxybenzoyl)carbamothioylamino]benzoate
CID 2294416
5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4514200
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-4-propoxybenzamide
CID 3379093
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 17100277
5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 4513373
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide
CID 22775772
N-(4-bromo-2-iodophenyl)-4-propoxybenzamide
CID 3888317

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid (CID 4513562) is 5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid is CCCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)cc1.
What is the InChIKey of 5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is XFNDATLXCNKTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4S/c1-2-9-25-13-6-3-11(4-7-13)16(22)21-18(26)20-15-8-5-12(19)10-14(15)17(23)24/h3-8,10H,2,9H2,1H3,(H,23,24)(H2,20,21,22,26).
What are the key properties of 5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid?
5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 437.32 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 4513562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).