6-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-3-carboxylic acid

C14H20N2O2S — CID 114116581

IUPAC6-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-3-carboxylic acid
SMILESCSC1(CNc2ccc(C(=O)O)cn2)CCCCC1
InChIInChI=1S/C14H20N2O2S/c1-19-14(7-3-2-4-8-14)10-16-12-6-5-11(9-15-12)13(17)18/h5-6,9H,2-4,7-8,10H2,1H3,(H,15,16)(H,17,18)
InChIKeyUTEQDEFAVSPHCW-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.26
Rot. Bonds5

About 6-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-3-carboxylic acid

6-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-3-carboxylic acid (PubChem CID 114116581) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 6-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-3-carboxylic acid
PubChem CID114116581
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name6-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-3-carboxylic acid
SMILESCSC1(CNc2ccc(C(=O)O)cn2)CCCCC1
InChIInChI=1S/C14H20N2O2S/c1-19-14(7-3-2-4-8-14)10-16-12-6-5-11(9-15-12)13(17)18/h5-6,9H,2-4,7-8,10H2,1H3,(H,15,16)(H,17,18)
InChIKeyUTEQDEFAVSPHCW-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

5-bromo-N-[(1-methylsulfanylcyclohexyl)methyl]pyridin-2-amine
CID 114117145
6-[(1,4-dimethylpiperidin-4-yl)methylamino]pyridine-3-carboxylic acid
CID 107164229
3-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-2-carboxylic acid
CID 114117682
4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]benzoic acid
CID 107266400
methyl 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-4-carboxylate
CID 114116541
6-methyl-5-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 146108167
6-(cyclopentanecarbonylamino)pyridine-3-carboxylic acid
CID 22099684
6-[(1-hydroxycyclohexyl)methylamino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 133447591
6-[[1-(aminomethyl)cyclopentyl]methylamino]pyridine-3-carboxamide
CID 115366055
2-amino-5-[(1-methylsulfanylcyclobutyl)methylamino]benzoic acid
CID 114117492
6-[(3-hydroxy-2-methylpropyl)amino]pyridine-3-carboxylic acid
CID 65034852
6-(nonylamino)pyridine-3-carboxylic acid
CID 20503604

Frequently Asked Questions

What is the IUPAC name of 6-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-3-carboxylic acid (CID 114116581) is 6-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-3-carboxylic acid is CSC1(CNc2ccc(C(=O)O)cn2)CCCCC1.
What is the InChIKey of 6-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-3-carboxylic acid?
The InChIKey is UTEQDEFAVSPHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-19-14(7-3-2-4-8-14)10-16-12-6-5-11(9-15-12)13(17)18/h5-6,9H,2-4,7-8,10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 6-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-3-carboxylic acid?
6-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-3-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 6-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 114116581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).