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

C15H22N2O3S — CID 115986547

IUPAC5-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]benzoic acid
SMILESCCC(CSC)N(C)C(=O)Nc1ccc(C)cc1C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-5-11(9-21-4)17(3)15(20)16-13-7-6-10(2)8-12(13)14(18)19/h6-8,11H,5,9H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyLOTBGJXXWAUATN-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.30
Rot. Bonds6

About 5-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]benzoic acid

5-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]benzoic acid (PubChem CID 115986547) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 5-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]benzoic acid
PubChem CID115986547
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name5-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]benzoic acid
SMILESCCC(CSC)N(C)C(=O)Nc1ccc(C)cc1C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-5-11(9-21-4)17(3)15(20)16-13-7-6-10(2)8-12(13)14(18)19/h6-8,11H,5,9H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyLOTBGJXXWAUATN-UHFFFAOYSA-N
XLogP3.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid
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CID 99600049
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2-[[cyclohexyl(methyl)carbamoyl]amino]-5-methylbenzoic acid
CID 45267881
5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid
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2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid
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5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 5-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]benzoic acid (CID 115986547) is 5-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 5-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]benzoic acid is CCC(CSC)N(C)C(=O)Nc1ccc(C)cc1C(=O)O.
What is the InChIKey of 5-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]benzoic acid?
The InChIKey is LOTBGJXXWAUATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-5-11(9-21-4)17(3)15(20)16-13-7-6-10(2)8-12(13)14(18)19/h6-8,11H,5,9H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 5-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]benzoic acid?
5-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]benzoic acid has a molecular weight of 310.42 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 115986547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).