6-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid

C13H18N2O3S — CID 112663249

IUPAC6-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid
SMILESCCC(CSC)N(C)C(=O)c1ccc(C(=O)O)cn1
InChIInChI=1S/C13H18N2O3S/c1-4-10(8-19-3)15(2)12(16)11-6-5-9(7-14-11)13(17)18/h5-7,10H,4,8H2,1-3H3,(H,17,18)
InChIKeyPRHQITQETFLQPB-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.99
Rot. Bonds6

About 6-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid

6-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid (PubChem CID 112663249) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 6-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid
PubChem CID112663249
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name6-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid
SMILESCCC(CSC)N(C)C(=O)c1ccc(C(=O)O)cn1
InChIInChI=1S/C13H18N2O3S/c1-4-10(8-19-3)15(2)12(16)11-6-5-9(7-14-11)13(17)18/h5-7,10H,4,8H2,1-3H3,(H,17,18)
InChIKeyPRHQITQETFLQPB-UHFFFAOYSA-N
XLogP1.99
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridine-3-carboxamide
CID 112551556
6-[methyl(3-methylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid
CID 43430158
6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid
CID 55175516
6-(diethylcarbamoyl)pyridine-3-carboxylic acid
CID 43427227
N-methyl-N-(1-methylsulfanylbutan-2-yl)-4-sulfanylbenzamide
CID 107034211
2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid
CID 112657921
4-carbamothioyl-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzamide
CID 112659645
6-[tert-butyl(methyl)carbamoyl]pyridine-3-carboxylic acid
CID 115116607
4-amino-3-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzamide
CID 112659238
6-[methyl(pentyl)carbamoyl]pyridine-3-carboxylic acid
CID 43452990
2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 112664138
6-[(4-ethylphenyl)-methylcarbamoyl]pyridine-3-carboxylic acid
CID 62004228

Frequently Asked Questions

What is the IUPAC name of 6-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid (CID 112663249) is 6-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid is CCC(CSC)N(C)C(=O)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is PRHQITQETFLQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-4-10(8-19-3)15(2)12(16)11-6-5-9(7-14-11)13(17)18/h5-7,10H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 6-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid?
6-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 282.37 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 112663249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).