(2E)-2-(2-hydroxyethylidene)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide

C15H20N2OS — CID 10039138

IUPAC(2E)-2-(2-hydroxyethylidene)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCC/C1=C\CO
InChIInChI=1S/C15H20N2OS/c1-16-14(19)15(13-6-4-9-17-11-13)8-3-2-5-12(15)7-10-18/h4,6-7,9,11,18H,2-3,5,8,10H2,1H3,(H,16,19)/b12-7+
InChIKeyXAOYJOPVVYVUDG-KPKJPENVSA-N
MW276.40 g/mol
LogP2.36
Rot. Bonds3

About (2E)-2-(2-hydroxyethylidene)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide

(2E)-2-(2-hydroxyethylidene)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (PubChem CID 10039138) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is (2E)-2-(2-hydroxyethylidene)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name(2E)-2-(2-hydroxyethylidene)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
PubChem CID10039138
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name(2E)-2-(2-hydroxyethylidene)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCC/C1=C\CO
InChIInChI=1S/C15H20N2OS/c1-16-14(19)15(13-6-4-9-17-11-13)8-3-2-5-12(15)7-10-18/h4,6-7,9,11,18H,2-3,5,8,10H2,1H3,(H,16,19)/b12-7+
InChIKeyXAOYJOPVVYVUDG-KPKJPENVSA-N
XLogP2.36
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2-hydroxyethylidene)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The IUPAC name of (2E)-2-(2-hydroxyethylidene)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (CID 10039138) is (2E)-2-(2-hydroxyethylidene)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.
What is the SMILES notation for (2E)-2-(2-hydroxyethylidene)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The canonical SMILES for (2E)-2-(2-hydroxyethylidene)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is CNC(=S)C1(c2cccnc2)CCCC/C1=C\CO.
What is the InChIKey of (2E)-2-(2-hydroxyethylidene)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The InChIKey is XAOYJOPVVYVUDG-KPKJPENVSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-16-14(19)15(13-6-4-9-17-11-13)8-3-2-5-12(15)7-10-18/h4,6-7,9,11,18H,2-3,5,8,10H2,1H3,(H,16,19)/b12-7+.
What are the key properties of (2E)-2-(2-hydroxyethylidene)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
(2E)-2-(2-hydroxyethylidene)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide has a molecular weight of 276.40 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-hydroxyethylidene)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is sourced from PubChem (CID 10039138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).