2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid

C12H16N2O4S — CID 112662679

IUPAC2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid
SMILESCSCCN(C)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C12H16N2O4S/c1-14(5-6-19-2)12(18)13-8-3-4-10(15)9(7-8)11(16)17/h3-4,7,15H,5-6H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyFEVFIOTTZSHUND-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.92
Rot. Bonds5

About 2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid

2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid (PubChem CID 112662679) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid
PubChem CID112662679
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid
SMILESCSCCN(C)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C12H16N2O4S/c1-14(5-6-19-2)12(18)13-8-3-4-10(15)9(7-8)11(16)17/h3-4,7,15H,5-6H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyFEVFIOTTZSHUND-UHFFFAOYSA-N
XLogP1.92
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[4-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]phenyl]propanoic acid
CID 115986439
5-[[ethyl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653015
5-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 79480960
3-fluoro-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid
CID 112662729
5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
2-methyl-5-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 63653370
2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 114230397
2-hydroxy-4-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 62997586
2-hydroxy-5-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 61452540
5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid
CID 63653548
5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 43353116
5-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 102865413

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid (CID 112662679) is 2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid is CSCCN(C)C(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid?
The InChIKey is FEVFIOTTZSHUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-14(5-6-19-2)12(18)13-8-3-4-10(15)9(7-8)11(16)17/h3-4,7,15H,5-6H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid?
2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid has a molecular weight of 284.34 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 112662679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).