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

C15H18N2OS — CID 10401138

IUPAC(2E)-N-methyl-2-(2-oxoethylidene)-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCC/C1=C\C=O
InChIInChI=1S/C15H18N2OS/c1-16-14(19)15(13-6-4-9-17-11-13)8-3-2-5-12(15)7-10-18/h4,6-7,9-11H,2-3,5,8H2,1H3,(H,16,19)/b12-7+
InChIKeyPNZLEYWCSWRMRN-KPKJPENVSA-N
MW274.39 g/mol
LogP2.57
Rot. Bonds3

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

(2E)-N-methyl-2-(2-oxoethylidene)-1-pyridin-3-ylcyclohexane-1-carbothioamide (PubChem CID 10401138) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is (2E)-N-methyl-2-(2-oxoethylidene)-1-pyridin-3-ylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name(2E)-N-methyl-2-(2-oxoethylidene)-1-pyridin-3-ylcyclohexane-1-carbothioamide
PubChem CID10401138
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name(2E)-N-methyl-2-(2-oxoethylidene)-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCC/C1=C\C=O
InChIInChI=1S/C15H18N2OS/c1-16-14(19)15(13-6-4-9-17-11-13)8-3-2-5-12(15)7-10-18/h4,6-7,9-11H,2-3,5,8H2,1H3,(H,16,19)/b12-7+
InChIKeyPNZLEYWCSWRMRN-KPKJPENVSA-N
XLogP2.57
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-methyl-2-(2-oxoethylidene)-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The IUPAC name of (2E)-N-methyl-2-(2-oxoethylidene)-1-pyridin-3-ylcyclohexane-1-carbothioamide (CID 10401138) is (2E)-N-methyl-2-(2-oxoethylidene)-1-pyridin-3-ylcyclohexane-1-carbothioamide.
What is the SMILES notation for (2E)-N-methyl-2-(2-oxoethylidene)-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The canonical SMILES for (2E)-N-methyl-2-(2-oxoethylidene)-1-pyridin-3-ylcyclohexane-1-carbothioamide is CNC(=S)C1(c2cccnc2)CCCC/C1=C\C=O.
What is the InChIKey of (2E)-N-methyl-2-(2-oxoethylidene)-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The InChIKey is PNZLEYWCSWRMRN-KPKJPENVSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-16-14(19)15(13-6-4-9-17-11-13)8-3-2-5-12(15)7-10-18/h4,6-7,9-11H,2-3,5,8H2,1H3,(H,16,19)/b12-7+.
What are the key properties of (2E)-N-methyl-2-(2-oxoethylidene)-1-pyridin-3-ylcyclohexane-1-carbothioamide?
(2E)-N-methyl-2-(2-oxoethylidene)-1-pyridin-3-ylcyclohexane-1-carbothioamide has a molecular weight of 274.39 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-methyl-2-(2-oxoethylidene)-1-pyridin-3-ylcyclohexane-1-carbothioamide is sourced from PubChem (CID 10401138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).