2-[(4-cyanophenyl)methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide

C21H22N4OS — CID 54373216

IUPAC2-[(4-cyanophenyl)methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCCC1=NOCc1ccc(C#N)cc1
InChIInChI=1S/C21H22N4OS/c1-23-20(27)21(18-5-4-12-24-14-18)11-3-2-6-19(21)25-26-15-17-9-7-16(13-22)8-10-17/h4-5,7-10,12,14H,2-3,6,11,15H2,1H3,(H,23,27)
InChIKeyUURPOTYLGWRMRZ-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.88
Rot. Bonds5

About 2-[(4-cyanophenyl)methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide

2-[(4-cyanophenyl)methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (PubChem CID 54373216) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
PubChem CID54373216
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name2-[(4-cyanophenyl)methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCCC1=NOCc1ccc(C#N)cc1
InChIInChI=1S/C21H22N4OS/c1-23-20(27)21(18-5-4-12-24-14-18)11-3-2-6-19(21)25-26-15-17-9-7-16(13-22)8-10-17/h4-5,7-10,12,14H,2-3,6,11,15H2,1H3,(H,23,27)
InChIKeyUURPOTYLGWRMRZ-UHFFFAOYSA-N
XLogP3.88
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The IUPAC name of 2-[(4-cyanophenyl)methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (CID 54373216) is 2-[(4-cyanophenyl)methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The canonical SMILES for 2-[(4-cyanophenyl)methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is CNC(=S)C1(c2cccnc2)CCCCC1=NOCc1ccc(C#N)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The InChIKey is UURPOTYLGWRMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-23-20(27)21(18-5-4-12-24-14-18)11-3-2-6-19(21)25-26-15-17-9-7-16(13-22)8-10-17/h4-5,7-10,12,14H,2-3,6,11,15H2,1H3,(H,23,27).
What are the key properties of 2-[(4-cyanophenyl)methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
2-[(4-cyanophenyl)methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide has a molecular weight of 378.50 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is sourced from PubChem (CID 54373216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).