4-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]pyridine-3-carboxylic acid

C12H16N2O3S — CID 114244443

IUPAC4-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]pyridine-3-carboxylic acid
SMILESCSCC(C)N(C)C(=O)c1ccncc1C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-8(7-18-3)14(2)11(15)9-4-5-13-6-10(9)12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyFHSIYPDYVJLBFM-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.60
Rot. Bonds5

About 4-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]pyridine-3-carboxylic acid

4-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]pyridine-3-carboxylic acid (PubChem CID 114244443) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]pyridine-3-carboxylic acid
PubChem CID114244443
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]pyridine-3-carboxylic acid
SMILESCSCC(C)N(C)C(=O)c1ccncc1C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-8(7-18-3)14(2)11(15)9-4-5-13-6-10(9)12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyFHSIYPDYVJLBFM-UHFFFAOYSA-N
XLogP1.60
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-methyl-N-(1-methylsulfanylpropan-2-yl)pyridine-4-carboxamide
CID 105071045
4-[1-methoxypropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid
CID 114244358
N-methyl-N-(1-methylsulfanylpropan-2-yl)-4-(propylamino)pyridine-3-carboxamide
CID 112664221
4-[ethyl(2-methylpropyl)carbamoyl]pyridine-3-carboxylic acid
CID 114244330
3-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 115667187
4-amino-N-(1-hydroxypropan-2-yl)-N-methylpyridine-3-carboxamide
CID 104554326
3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 112551650
3-chloro-N-(1-chloropropan-2-yl)-N-methylpyridine-4-carboxamide
CID 104555833
2-iodo-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 112692105
2-(ethylamino)-3-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)pyridine-4-carboxamide
CID 105387232
N,1-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-5-phenylpyrazole-4-carboxamide
CID 97334506
pyridine-3,4-dicarboxylic acid;dihydrochloride
CID 70421739

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]pyridine-3-carboxylic acid (CID 114244443) is 4-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]pyridine-3-carboxylic acid is CSCC(C)N(C)C(=O)c1ccncc1C(=O)O.
What is the InChIKey of 4-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is FHSIYPDYVJLBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8(7-18-3)14(2)11(15)9-4-5-13-6-10(9)12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17).
What are the key properties of 4-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]pyridine-3-carboxylic acid?
4-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 114244443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).