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

C14H21N3S — CID 114288280

IUPAC3-[methyl-(4-methylcyclohexyl)amino]pyridine-4-carbothioamide
SMILESCC1CCC(N(C)c2cnccc2C(N)=S)CC1
InChIInChI=1S/C14H21N3S/c1-10-3-5-11(6-4-10)17(2)13-9-16-8-7-12(13)14(15)18/h7-11H,3-6H2,1-2H3,(H2,15,18)
InChIKeyLWVMTTGEWLOXAJ-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.73
Rot. Bonds3

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

3-[methyl-(4-methylcyclohexyl)amino]pyridine-4-carbothioamide (PubChem CID 114288280) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-[methyl-(4-methylcyclohexyl)amino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[methyl-(4-methylcyclohexyl)amino]pyridine-4-carbothioamide
PubChem CID114288280
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name3-[methyl-(4-methylcyclohexyl)amino]pyridine-4-carbothioamide
SMILESCC1CCC(N(C)c2cnccc2C(N)=S)CC1
InChIInChI=1S/C14H21N3S/c1-10-3-5-11(6-4-10)17(2)13-9-16-8-7-12(13)14(15)18/h7-11H,3-6H2,1-2H3,(H2,15,18)
InChIKeyLWVMTTGEWLOXAJ-UHFFFAOYSA-N
XLogP2.73
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
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 3-[methyl-(4-methylcyclohexyl)amino]pyridine-4-carbothioamide?
The IUPAC name of 3-[methyl-(4-methylcyclohexyl)amino]pyridine-4-carbothioamide (CID 114288280) is 3-[methyl-(4-methylcyclohexyl)amino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[methyl-(4-methylcyclohexyl)amino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[methyl-(4-methylcyclohexyl)amino]pyridine-4-carbothioamide is CC1CCC(N(C)c2cnccc2C(N)=S)CC1.
What is the InChIKey of 3-[methyl-(4-methylcyclohexyl)amino]pyridine-4-carbothioamide?
The InChIKey is LWVMTTGEWLOXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-10-3-5-11(6-4-10)17(2)13-9-16-8-7-12(13)14(15)18/h7-11H,3-6H2,1-2H3,(H2,15,18).
What are the key properties of 3-[methyl-(4-methylcyclohexyl)amino]pyridine-4-carbothioamide?
3-[methyl-(4-methylcyclohexyl)amino]pyridine-4-carbothioamide has a molecular weight of 263.41 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(4-methylcyclohexyl)amino]pyridine-4-carbothioamide is sourced from PubChem (CID 114288280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).