5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid

C13H18N2O3S — CID 63959210

IUPAC5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
SMILESCSCCCNC(=O)Nc1ccc(C)cc1C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-9-4-5-11(10(8-9)12(16)17)15-13(18)14-6-3-7-19-2/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyNTOKBHBMJPGANB-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.57
Rot. Bonds6

About 5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid

5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid (PubChem CID 63959210) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
PubChem CID63959210
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
SMILESCSCCCNC(=O)Nc1ccc(C)cc1C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-9-4-5-11(10(8-9)12(16)17)15-13(18)14-6-3-7-19-2/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyNTOKBHBMJPGANB-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

5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957725
5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957731
2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid
CID 61189901
3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957941
5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid
CID 63957483
5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
CID 106340540
5-methyl-N-(3-methylsulfanylpropyl)-2-(propylamino)benzamide
CID 63962306
5-methyl-2-(3-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 106330638
2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid
CID 61406098
2-(butylcarbamoylamino)-5-methoxybenzoic acid
CID 115411198
2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid
CID 110465836
2-[(2-acetamido-3-methylbutanoyl)amino]-5-methylbenzoic acid
CID 43172076

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid?
The IUPAC name of 5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid (CID 63959210) is 5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid is CSCCCNC(=O)Nc1ccc(C)cc1C(=O)O.
What is the InChIKey of 5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid?
The InChIKey is NTOKBHBMJPGANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9-4-5-11(10(8-9)12(16)17)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 5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid?
5-methyl-2-(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 5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63959210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).