3-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-2-carboxylic acid

C14H20N2O2S — CID 114117682

IUPAC3-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-2-carboxylic acid
SMILESCSC1(CNc2cccnc2C(=O)O)CCCCC1
InChIInChI=1S/C14H20N2O2S/c1-19-14(7-3-2-4-8-14)10-16-11-6-5-9-15-12(11)13(17)18/h5-6,9,16H,2-4,7-8,10H2,1H3,(H,17,18)
InChIKeyNBJWQPOHCQVFHH-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.26
Rot. Bonds5

About 3-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-2-carboxylic acid

3-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-2-carboxylic acid (PubChem CID 114117682) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-2-carboxylic acid
PubChem CID114117682
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-2-carboxylic acid
SMILESCSC1(CNc2cccnc2C(=O)O)CCCCC1
InChIInChI=1S/C14H20N2O2S/c1-19-14(7-3-2-4-8-14)10-16-11-6-5-9-15-12(11)13(17)18/h5-6,9,16H,2-4,7-8,10H2,1H3,(H,17,18)
InChIKeyNBJWQPOHCQVFHH-UHFFFAOYSA-N
XLogP3.26
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Aminopicolinic acid
CID 73836
5-(Ethanethioylamino)pyridine-2-carboxylic acid
CID 5278293
3-(2-Fluoroanilino)pyridine-2,4-dicarboxylic acid
CID 50916282
2-Pyridinecarboxylic acid, 3-((3-(acetylthio)-2-methyl-1-oxopropyl)amino)-
CID 3063378
2-Pyridinecarboxylic acid, 3-((3-(acetylthio)-2-methyl-1-oxopropyl)amino)-, methyl ester
CID 24844485
2-Pyridinecarboxylic acid, 3-((3-mercapto-2-methyl-1-oxopropyl)amino)-, methyl ester
CID 24844506
3-Amino-4-methylpyridine-2-carboxylic acid
CID 572618
5-(4-Phenylbutylamino)pyridine-2,4-dicarboxylic acid
CID 162423075
5-(Benzylamino)pyridine-2,4-dicarboxylic acid
CID 162423076
5-p-Tolylcarbamoyl-pyridine-2-carboxylic acid; acetic acid
CID 15121188
3-[(4-Tert-butylbenzoyl)amino]pyridine-2-carboxylic acid
CID 162669878
5-(Benzylamino)pyridine-2-carboxylic acid
CID 12640163

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-2-carboxylic acid?
The IUPAC name of 3-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-2-carboxylic acid (CID 114117682) is 3-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-2-carboxylic acid is CSC1(CNc2cccnc2C(=O)O)CCCCC1.
What is the InChIKey of 3-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-2-carboxylic acid?
The InChIKey is NBJWQPOHCQVFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-19-14(7-3-2-4-8-14)10-16-11-6-5-9-15-12(11)13(17)18/h5-6,9,16H,2-4,7-8,10H2,1H3,(H,17,18).
What are the key properties of 3-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-2-carboxylic acid?
3-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-2-carboxylic acid has a molecular weight of 280.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 114117682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).