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'}

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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).