2-[(3-methylcyclohexyl)amino]pyridine-4-carbothioamide

C13H19N3S — CID 43370621

IUPAC2-[(3-methylcyclohexyl)amino]pyridine-4-carbothioamide
SMILESCC1CCCC(Nc2cc(C(N)=S)ccn2)C1
InChIInChI=1S/C13H19N3S/c1-9-3-2-4-11(7-9)16-12-8-10(13(14)17)5-6-15-12/h5-6,8-9,11H,2-4,7H2,1H3,(H2,14,17)(H,15,16)
InChIKeyKCPBVTZZVLPXIK-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.71
Rot. Bonds3

About 2-[(3-methylcyclohexyl)amino]pyridine-4-carbothioamide

2-[(3-methylcyclohexyl)amino]pyridine-4-carbothioamide (PubChem CID 43370621) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-[(3-methylcyclohexyl)amino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-[(3-methylcyclohexyl)amino]pyridine-4-carbothioamide
PubChem CID43370621
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-[(3-methylcyclohexyl)amino]pyridine-4-carbothioamide
SMILESCC1CCCC(Nc2cc(C(N)=S)ccn2)C1
InChIInChI=1S/C13H19N3S/c1-9-3-2-4-11(7-9)16-12-8-10(13(14)17)5-6-15-12/h5-6,8-9,11H,2-4,7H2,1H3,(H2,14,17)(H,15,16)
InChIKeyKCPBVTZZVLPXIK-UHFFFAOYSA-N
XLogP2.71
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(3-methylcyclohexyl)amino]pyridine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(3-methylcyclopentyl)amino]pyridine-3-carbothioamide
CID 114546660
2-N-(3-methylcyclopentyl)pyridine-2,4-diamine
CID 114543200
2-(cyclobutylamino)-6-methylpyridine-4-carbothioamide
CID 58503678
2-amino-N-(3-methylcyclohexyl)pyridine-4-carboxamide
CID 55042070
methyl 2-[(3-ethylcyclohexyl)amino]pyridine-4-carboxylate
CID 114075042
6-hydrazinyl-N-(3-methylcyclohexyl)pyridin-2-amine
CID 80894437
2-[2-[cyclopropyl(methyl)amino]ethylamino]pyridine-4-carbothioamide
CID 62979400
2-(aminomethyl)-N-(3-methylcyclohexyl)pyridine-4-carboxamide
CID 114325626
6-N-ethyl-4-N-(3-methylcyclohexyl)pyrimidine-4,6-diamine
CID 80782563
2-(thian-2-ylmethylamino)pyridine-4-carbothioamide
CID 80599805
4-(cyclobutylamino)-3-methylbenzenecarbothioamide
CID 62415378
2-(cyclopropylamino)-N-methylpyridine-4-carboxamide
CID 130666257

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylcyclohexyl)amino]pyridine-4-carbothioamide?
The IUPAC name of 2-[(3-methylcyclohexyl)amino]pyridine-4-carbothioamide (CID 43370621) is 2-[(3-methylcyclohexyl)amino]pyridine-4-carbothioamide.
What is the SMILES notation for 2-[(3-methylcyclohexyl)amino]pyridine-4-carbothioamide?
The canonical SMILES for 2-[(3-methylcyclohexyl)amino]pyridine-4-carbothioamide is CC1CCCC(Nc2cc(C(N)=S)ccn2)C1.
What is the InChIKey of 2-[(3-methylcyclohexyl)amino]pyridine-4-carbothioamide?
The InChIKey is KCPBVTZZVLPXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-9-3-2-4-11(7-9)16-12-8-10(13(14)17)5-6-15-12/h5-6,8-9,11H,2-4,7H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of 2-[(3-methylcyclohexyl)amino]pyridine-4-carbothioamide?
2-[(3-methylcyclohexyl)amino]pyridine-4-carbothioamide has a molecular weight of 249.38 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylcyclohexyl)amino]pyridine-4-carbothioamide is sourced from PubChem (CID 43370621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).