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

C13H18N2O3S — CID 112662993

IUPAC2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
SMILESCSCC(C)N(C)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-9(8-19-3)15(2)13(18)14-11-7-5-4-6-10(11)12(16)17/h4-7,9H,8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyQQHMKBCQAYVNJI-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.60
Rot. Bonds5

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

2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid (PubChem CID 112662993) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
PubChem CID112662993
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
SMILESCSCC(C)N(C)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-9(8-19-3)15(2)13(18)14-11-7-5-4-6-10(11)12(16)17/h4-7,9H,8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyQQHMKBCQAYVNJI-UHFFFAOYSA-N
XLogP2.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986761
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
3-bromo-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986764
5-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 115986547
2-[(2-ethylphenyl)carbamoyl-methylamino]propanoic acid
CID 55096880
2-[2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid
CID 104553186
2-iodo-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 112692105
5-methyl-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61201776
4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426178
2-chloro-6-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 104553093
2-(butan-2-ylamino)benzoic acid
CID 19609454

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid (CID 112662993) is 2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid is CSCC(C)N(C)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid?
The InChIKey is QQHMKBCQAYVNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9(8-19-3)15(2)13(18)14-11-7-5-4-6-10(11)12(16)17/h4-7,9H,8H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid?
2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid has a molecular weight of 282.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 112662993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).