2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide

C13H18N2OS — CID 19794558

IUPAC2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCCC1O
InChIInChI=1S/C13H18N2OS/c1-14-12(17)13(7-3-2-6-11(13)16)10-5-4-8-15-9-10/h4-5,8-9,11,16H,2-3,6-7H2,1H3,(H,14,17)
InChIKeyHEBXWMSZBVDARH-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.80
Rot. Bonds2

About 2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide

2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (PubChem CID 19794558) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
PubChem CID19794558
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCCC1O
InChIInChI=1S/C13H18N2OS/c1-14-12(17)13(7-3-2-6-11(13)16)10-5-4-8-15-9-10/h4-5,8-9,11,16H,2-3,6-7H2,1H3,(H,14,17)
InChIKeyHEBXWMSZBVDARH-UHFFFAOYSA-N
XLogP1.80
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1S,2R)-2-(2-hydroxyethyl)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10084971
trans-(1S,2R)-2-(2-aminoethyl)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10107563
methyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate
CID 10425279
[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate
CID 19794564
N-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 23175722
[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate
CID 19794595
N-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 23175721
[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate
CID 22847522
[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 3-methoxybenzoate
CID 22847506
[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate
CID 22847558
N-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide
CID 23175733
trans-(1S,2R)-2-[2-[[N-(benzenesulfonyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10322636

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The IUPAC name of 2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (CID 19794558) is 2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.
What is the SMILES notation for 2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The canonical SMILES for 2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is CNC(=S)C1(c2cccnc2)CCCCC1O.
What is the InChIKey of 2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The InChIKey is HEBXWMSZBVDARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-14-12(17)13(7-3-2-6-11(13)16)10-5-4-8-15-9-10/h4-5,8-9,11,16H,2-3,6-7H2,1H3,(H,14,17).
What are the key properties of 2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide has a molecular weight of 250.37 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is sourced from PubChem (CID 19794558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).