2-[(2,2-dimethylcyclohexyl)amino]pyridine-3-carbothioamide

C14H21N3S — CID 79877924

IUPAC2-[(2,2-dimethylcyclohexyl)amino]pyridine-3-carbothioamide
SMILESCC1(C)CCCCC1Nc1ncccc1C(N)=S
InChIInChI=1S/C14H21N3S/c1-14(2)8-4-3-7-11(14)17-13-10(12(15)18)6-5-9-16-13/h5-6,9,11H,3-4,7-8H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyLGLQGORJJCNCDI-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.10
Rot. Bonds3

About 2-[(2,2-dimethylcyclohexyl)amino]pyridine-3-carbothioamide

2-[(2,2-dimethylcyclohexyl)amino]pyridine-3-carbothioamide (PubChem CID 79877924) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-[(2,2-dimethylcyclohexyl)amino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[(2,2-dimethylcyclohexyl)amino]pyridine-3-carbothioamide
PubChem CID79877924
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name2-[(2,2-dimethylcyclohexyl)amino]pyridine-3-carbothioamide
SMILESCC1(C)CCCCC1Nc1ncccc1C(N)=S
InChIInChI=1S/C14H21N3S/c1-14(2)8-4-3-7-11(14)17-13-10(12(15)18)6-5-9-16-13/h5-6,9,11H,3-4,7-8H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyLGLQGORJJCNCDI-UHFFFAOYSA-N
XLogP3.10
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.10
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-[(2,2-dimethylcyclohexyl)amino]pyridine-3-carbothioamide?
The IUPAC name of 2-[(2,2-dimethylcyclohexyl)amino]pyridine-3-carbothioamide (CID 79877924) is 2-[(2,2-dimethylcyclohexyl)amino]pyridine-3-carbothioamide.
What is the SMILES notation for 2-[(2,2-dimethylcyclohexyl)amino]pyridine-3-carbothioamide?
The canonical SMILES for 2-[(2,2-dimethylcyclohexyl)amino]pyridine-3-carbothioamide is CC1(C)CCCCC1Nc1ncccc1C(N)=S.
What is the InChIKey of 2-[(2,2-dimethylcyclohexyl)amino]pyridine-3-carbothioamide?
The InChIKey is LGLQGORJJCNCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-14(2)8-4-3-7-11(14)17-13-10(12(15)18)6-5-9-16-13/h5-6,9,11H,3-4,7-8H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of 2-[(2,2-dimethylcyclohexyl)amino]pyridine-3-carbothioamide?
2-[(2,2-dimethylcyclohexyl)amino]pyridine-3-carbothioamide has a molecular weight of 263.41 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylcyclohexyl)amino]pyridine-3-carbothioamide is sourced from PubChem (CID 79877924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).