3-bromo-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid

C13H17BrN2O3S — CID 115986764

IUPAC3-bromo-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
SMILESCSCC(C)N(C)C(=O)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H17BrN2O3S/c1-8(7-20-3)16(2)13(19)15-11-5-4-9(12(17)18)6-10(11)14/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXAFXAHFUDHTTLQ-UHFFFAOYSA-N
MW361.26 g/mol
LogP3.36
Rot. Bonds5

About 3-bromo-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid

3-bromo-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid (PubChem CID 115986764) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 3-bromo-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
PubChem CID115986764
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name3-bromo-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
SMILESCSCC(C)N(C)C(=O)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H17BrN2O3S/c1-8(7-20-3)16(2)13(19)15-11-5-4-9(12(17)18)6-10(11)14/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXAFXAHFUDHTTLQ-UHFFFAOYSA-N
XLogP3.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986634
3-chloro-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986669
2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 112662993
3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196804
3-bromo-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
CID 79845706
4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid
CID 78992135
4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426143
2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986761
4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid
CID 113342221
4-bromo-3-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 112692087
2-[(2-bromo-4-iodophenyl)carbamoyl-methylamino]butanoic acid
CID 114260808
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3-bromo-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid (CID 115986764) is 3-bromo-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid is CSCC(C)N(C)C(=O)Nc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid?
The InChIKey is XAFXAHFUDHTTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-8(7-20-3)16(2)13(19)15-11-5-4-9(12(17)18)6-10(11)14/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-bromo-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid?
3-bromo-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid has a molecular weight of 361.26 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 115986764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).