3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]pyridine-2-carbothioamide

C15H23N3OS — CID 62893452

IUPAC3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1CN(CCO)C1CCCCC1
InChIInChI=1S/C15H23N3OS/c16-15(20)14-12(5-4-8-17-14)11-18(9-10-19)13-6-2-1-3-7-13/h4-5,8,13,19H,1-3,6-7,9-11H2,(H2,16,20)
InChIKeyMVOPRGGLXIQAFP-UHFFFAOYSA-N
MW293.44 g/mol
LogP1.84
Rot. Bonds6

About 3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]pyridine-2-carbothioamide

3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]pyridine-2-carbothioamide (PubChem CID 62893452) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]pyridine-2-carbothioamide
PubChem CID62893452
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1CN(CCO)C1CCCCC1
InChIInChI=1S/C15H23N3OS/c16-15(20)14-12(5-4-8-17-14)11-18(9-10-19)13-6-2-1-3-7-13/h4-5,8,13,19H,1-3,6-7,9-11H2,(H2,16,20)
InChIKeyMVOPRGGLXIQAFP-UHFFFAOYSA-N
XLogP1.84
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopentyl(quinolin-8-ylmethyl)amino]ethanol
CID 60912446
3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]pyridine-2-carbonitrile
CID 62895827
3-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbothioamide
CID 62894279
3-[(2-amino-3-pyridinyl)methyl-cyclobutylamino]propan-1-ol
CID 102870514
3-[cyclopentyl(2-hydroxyethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596988
2-[cyclopropyl(quinolin-8-ylmethyl)amino]ethanol
CID 60510570
2-[cyclobutyl-[[2-(propylamino)-3-pyridinyl]methyl]amino]ethanol
CID 102870532
3-[[cyclopentyl(ethyl)amino]methyl]pyridine-2-carboxylic acid
CID 55146320
2-[cyclobutyl-[(6-fluoroquinolin-8-yl)methyl]amino]ethanol
CID 102677075
2-[cyclobutyl(quinolin-4-ylmethyl)amino]ethanol
CID 102679767
3-[[(4-ethylcyclohexyl)-methylamino]methyl]pyridine-2-carbothioamide
CID 62894960
3-[cyclobutyl(quinolin-8-ylmethyl)amino]propan-1-ol
CID 102848366

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]pyridine-2-carbothioamide (CID 62893452) is 3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]pyridine-2-carbothioamide is NC(=S)c1ncccc1CN(CCO)C1CCCCC1.
What is the InChIKey of 3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]pyridine-2-carbothioamide?
The InChIKey is MVOPRGGLXIQAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c16-15(20)14-12(5-4-8-17-14)11-18(9-10-19)13-6-2-1-3-7-13/h4-5,8,13,19H,1-3,6-7,9-11H2,(H2,16,20).
What are the key properties of 3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]pyridine-2-carbothioamide?
3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]pyridine-2-carbothioamide has a molecular weight of 293.44 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 62893452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).