3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid

C13H18N2O3S — CID 63957941

IUPAC3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
SMILESCSCCCNC(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C13H18N2O3S/c1-9-8-10(12(16)17)4-5-11(9)15-13(18)14-6-3-7-19-2/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyNEUBKJQCTOZBMP-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.57
Rot. Bonds6

About 3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid

3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid (PubChem CID 63957941) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
PubChem CID63957941
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
SMILESCSCCCNC(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C13H18N2O3S/c1-9-8-10(12(16)17)4-5-11(9)15-13(18)14-6-3-7-19-2/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyNEUBKJQCTOZBMP-UHFFFAOYSA-N
XLogP2.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63959210
4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid
CID 113465862
3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
CID 62635338
5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957725
4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid
CID 62634462
5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957731
4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198570
4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid
CID 104763986
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174
4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid
CID 61461928
4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid
CID 65042895

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid?
The IUPAC name of 3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid (CID 63957941) is 3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid is CSCCCNC(=O)Nc1ccc(C(=O)O)cc1C.
What is the InChIKey of 3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid?
The InChIKey is NEUBKJQCTOZBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9-8-10(12(16)17)4-5-11(9)15-13(18)14-6-3-7-19-2/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid?
3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid has a molecular weight of 282.37 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63957941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).