(2E)-N-methyl-2-[2-(4-nitrophenoxy)ethylidene]-1-pyridin-3-ylcyclohexane-1-carbothioamide

C21H23N3O3S — CID 10046364

IUPAC(2E)-N-methyl-2-[2-(4-nitrophenoxy)ethylidene]-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCC/C1=C\COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23N3O3S/c1-22-20(28)21(17-6-4-13-23-15-17)12-3-2-5-16(21)11-14-27-19-9-7-18(8-10-19)24(25)26/h4,6-11,13,15H,2-3,5,12,14H2,1H3,(H,22,28)/b16-11+
InChIKeyNGEVKPKWLNUGTI-LFIBNONCSA-N
MW397.50 g/mol
LogP4.35
Rot. Bonds6

About (2E)-N-methyl-2-[2-(4-nitrophenoxy)ethylidene]-1-pyridin-3-ylcyclohexane-1-carbothioamide

(2E)-N-methyl-2-[2-(4-nitrophenoxy)ethylidene]-1-pyridin-3-ylcyclohexane-1-carbothioamide (PubChem CID 10046364) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (2E)-N-methyl-2-[2-(4-nitrophenoxy)ethylidene]-1-pyridin-3-ylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name(2E)-N-methyl-2-[2-(4-nitrophenoxy)ethylidene]-1-pyridin-3-ylcyclohexane-1-carbothioamide
PubChem CID10046364
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(2E)-N-methyl-2-[2-(4-nitrophenoxy)ethylidene]-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCC/C1=C\COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23N3O3S/c1-22-20(28)21(17-6-4-13-23-15-17)12-3-2-5-16(21)11-14-27-19-9-7-18(8-10-19)24(25)26/h4,6-11,13,15H,2-3,5,12,14H2,1H3,(H,22,28)/b16-11+
InChIKeyNGEVKPKWLNUGTI-LFIBNONCSA-N
XLogP4.35
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (2E)-N-methyl-2-[2-(4-nitrophenoxy)ethylidene]-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The IUPAC name of (2E)-N-methyl-2-[2-(4-nitrophenoxy)ethylidene]-1-pyridin-3-ylcyclohexane-1-carbothioamide (CID 10046364) is (2E)-N-methyl-2-[2-(4-nitrophenoxy)ethylidene]-1-pyridin-3-ylcyclohexane-1-carbothioamide.
What is the SMILES notation for (2E)-N-methyl-2-[2-(4-nitrophenoxy)ethylidene]-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The canonical SMILES for (2E)-N-methyl-2-[2-(4-nitrophenoxy)ethylidene]-1-pyridin-3-ylcyclohexane-1-carbothioamide is CNC(=S)C1(c2cccnc2)CCCC/C1=C\COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2E)-N-methyl-2-[2-(4-nitrophenoxy)ethylidene]-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The InChIKey is NGEVKPKWLNUGTI-LFIBNONCSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-22-20(28)21(17-6-4-13-23-15-17)12-3-2-5-16(21)11-14-27-19-9-7-18(8-10-19)24(25)26/h4,6-11,13,15H,2-3,5,12,14H2,1H3,(H,22,28)/b16-11+.
What are the key properties of (2E)-N-methyl-2-[2-(4-nitrophenoxy)ethylidene]-1-pyridin-3-ylcyclohexane-1-carbothioamide?
(2E)-N-methyl-2-[2-(4-nitrophenoxy)ethylidene]-1-pyridin-3-ylcyclohexane-1-carbothioamide has a molecular weight of 397.50 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-methyl-2-[2-(4-nitrophenoxy)ethylidene]-1-pyridin-3-ylcyclohexane-1-carbothioamide is sourced from PubChem (CID 10046364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).