2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyridine-3-carbothioamide

C16H25N3S — CID 103966872

IUPAC2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyridine-3-carbothioamide
SMILESCC1(C)CC(Nc2ncccc2C(N)=S)CC(C)(C)C1
InChIInChI=1S/C16H25N3S/c1-15(2)8-11(9-16(3,4)10-15)19-14-12(13(17)20)6-5-7-18-14/h5-7,11H,8-10H2,1-4H3,(H2,17,20)(H,18,19)
InChIKeyYAPFYGGEHPIJNH-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.73
Rot. Bonds3

About 2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyridine-3-carbothioamide

2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyridine-3-carbothioamide (PubChem CID 103966872) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyridine-3-carbothioamide
PubChem CID103966872
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyridine-3-carbothioamide
SMILESCC1(C)CC(Nc2ncccc2C(N)=S)CC(C)(C)C1
InChIInChI=1S/C16H25N3S/c1-15(2)8-11(9-16(3,4)10-15)19-14-12(13(17)20)6-5-7-18-14/h5-7,11H,8-10H2,1-4H3,(H2,17,20)(H,18,19)
InChIKeyYAPFYGGEHPIJNH-UHFFFAOYSA-N
XLogP3.73
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.73
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

2-[(2,2,3,3-tetramethylcyclopropyl)amino]pyridine-3-carbothioamide
CID 79362302
2-[(2,2-dimethylcyclohexyl)amino]pyridine-3-carbothioamide
CID 79877924
2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-3-carbothioamide
CID 114119402
2-amino-N-(3,3,5,5-tetramethylcyclohexyl)pyridine-3-carboxamide
CID 103968313
3-chloro-N-(3,3,5,5-tetramethylcyclohexyl)pyrazin-2-amine
CID 103968163
2-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridine-2,3-diamine
CID 28818397
2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-3-carbothioamide
CID 114116385
2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide
CID 103461840
6-methyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyrimidine-4-carbothioamide
CID 107547944
2-[(5-oxopyrrolidin-3-yl)amino]pyridine-3-carboxamide
CID 107143766
2-[[(3S)-oxolan-3-yl]amino]pyridine-3-carboxamide
CID 139960156
methyl 2-[(3-carbamothioyl-2-pyridinyl)amino]propanoate
CID 61497791

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyridine-3-carbothioamide?
The IUPAC name of 2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyridine-3-carbothioamide (CID 103966872) is 2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyridine-3-carbothioamide.
What is the SMILES notation for 2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyridine-3-carbothioamide?
The canonical SMILES for 2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyridine-3-carbothioamide is CC1(C)CC(Nc2ncccc2C(N)=S)CC(C)(C)C1.
What is the InChIKey of 2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyridine-3-carbothioamide?
The InChIKey is YAPFYGGEHPIJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-15(2)8-11(9-16(3,4)10-15)19-14-12(13(17)20)6-5-7-18-14/h5-7,11H,8-10H2,1-4H3,(H2,17,20)(H,18,19).
What are the key properties of 2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyridine-3-carbothioamide?
2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyridine-3-carbothioamide has a molecular weight of 291.46 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyridine-3-carbothioamide is sourced from PubChem (CID 103966872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).