5-[(2-methylcyclohexyl)methylamino]pyridine-2-carbothioamide

C14H21N3S — CID 115488450

IUPAC5-[(2-methylcyclohexyl)methylamino]pyridine-2-carbothioamide
SMILESCC1CCCCC1CNc1ccc(C(N)=S)nc1
InChIInChI=1S/C14H21N3S/c1-10-4-2-3-5-11(10)8-16-12-6-7-13(14(15)18)17-9-12/h6-7,9-11,16H,2-5,8H2,1H3,(H2,15,18)
InChIKeyDXVHHTWQKYABQT-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.95
Rot. Bonds4

About 5-[(2-methylcyclohexyl)methylamino]pyridine-2-carbothioamide

5-[(2-methylcyclohexyl)methylamino]pyridine-2-carbothioamide (PubChem CID 115488450) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 5-[(2-methylcyclohexyl)methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(2-methylcyclohexyl)methylamino]pyridine-2-carbothioamide
PubChem CID115488450
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name5-[(2-methylcyclohexyl)methylamino]pyridine-2-carbothioamide
SMILESCC1CCCCC1CNc1ccc(C(N)=S)nc1
InChIInChI=1S/C14H21N3S/c1-10-4-2-3-5-11(10)8-16-12-6-7-13(14(15)18)17-9-12/h6-7,9-11,16H,2-5,8H2,1H3,(H2,15,18)
InChIKeyDXVHHTWQKYABQT-UHFFFAOYSA-N
XLogP2.95
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methylcyclopentyl)amino]pyridine-2-carbothioamide
CID 115488600
5-(oxan-2-ylmethylamino)pyridine-2-carbothioamide
CID 113320878
5-[(2-methylcyclopentyl)methylsulfamoyl]pyridine-2-carbothioamide
CID 107418739
5-(ethylamino)-N-[(2-methylcyclohexyl)methyl]pyridine-2-carboxamide
CID 104640456
5-(2-cyclohexylethylamino)pyridine-2-carbothioamide
CID 113320813
2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide
CID 107548274
5-(2-cyclopropylethylamino)pyridine-2-carbothioamide
CID 115488684
5-(cyclopropylamino)pyridine-2-carbothioamide
CID 115488040
2-methyl-4-N-[(2-methylcyclohexyl)methyl]benzene-1,4-diamine
CID 55013391
5-(1,4-dioxan-2-ylmethylamino)pyridine-2-carbothioamide
CID 115488292
2-[(2-methylcyclohexyl)methylamino]pyridine-3-carboxamide
CID 55009920
5-[(3-ethylcyclohexyl)amino]pyridine-2-carbothioamide
CID 115488665

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylcyclohexyl)methylamino]pyridine-2-carbothioamide?
The IUPAC name of 5-[(2-methylcyclohexyl)methylamino]pyridine-2-carbothioamide (CID 115488450) is 5-[(2-methylcyclohexyl)methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(2-methylcyclohexyl)methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(2-methylcyclohexyl)methylamino]pyridine-2-carbothioamide is CC1CCCCC1CNc1ccc(C(N)=S)nc1.
What is the InChIKey of 5-[(2-methylcyclohexyl)methylamino]pyridine-2-carbothioamide?
The InChIKey is DXVHHTWQKYABQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-10-4-2-3-5-11(10)8-16-12-6-7-13(14(15)18)17-9-12/h6-7,9-11,16H,2-5,8H2,1H3,(H2,15,18).
What are the key properties of 5-[(2-methylcyclohexyl)methylamino]pyridine-2-carbothioamide?
5-[(2-methylcyclohexyl)methylamino]pyridine-2-carbothioamide has a molecular weight of 263.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylcyclohexyl)methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 115488450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).