1-[2-(2-phenoxyethylidene)-1-pyridin-3-ylcyclohexyl]propane-1,2-dithione

C22H23NOS2 — CID 54110171

IUPAC1-[2-(2-phenoxyethylidene)-1-pyridin-3-ylcyclohexyl]propane-1,2-dithione
SMILESCC(=S)C(=S)C1(c2cccnc2)CCCCC1=CCOc1ccccc1
InChIInChI=1S/C22H23NOS2/c1-17(25)21(26)22(19-9-7-14-23-16-19)13-6-5-8-18(22)12-15-24-20-10-3-2-4-11-20/h2-4,7,9-12,14,16H,5-6,8,13,15H2,1H3
InChIKeyNGNIIERBPXDHIO-UHFFFAOYSA-N
MW381.57 g/mol
LogP5.66
Rot. Bonds6

About 1-[2-(2-phenoxyethylidene)-1-pyridin-3-ylcyclohexyl]propane-1,2-dithione

1-[2-(2-phenoxyethylidene)-1-pyridin-3-ylcyclohexyl]propane-1,2-dithione (PubChem CID 54110171) has the molecular formula C22H23NOS2 and a molecular weight of 381.57 g/mol. Its IUPAC name is 1-[2-(2-phenoxyethylidene)-1-pyridin-3-ylcyclohexyl]propane-1,2-dithione.

Molecular Properties

Compound Name1-[2-(2-phenoxyethylidene)-1-pyridin-3-ylcyclohexyl]propane-1,2-dithione
PubChem CID54110171
Molecular FormulaC22H23NOS2
Molecular Weight381.57 g/mol
Exact Mass381.12
IUPAC Name1-[2-(2-phenoxyethylidene)-1-pyridin-3-ylcyclohexyl]propane-1,2-dithione
SMILESCC(=S)C(=S)C1(c2cccnc2)CCCCC1=CCOc1ccccc1
InChIInChI=1S/C22H23NOS2/c1-17(25)21(26)22(19-9-7-14-23-16-19)13-6-5-8-18(22)12-15-24-20-10-3-2-4-11-20/h2-4,7,9-12,14,16H,5-6,8,13,15H2,1H3
InChIKeyNGNIIERBPXDHIO-UHFFFAOYSA-N
XLogP5.66
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.57
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(4-hydroxyphenoxy)ethylidene]-1-pyridin-3-ylcyclohexyl]propanedithial
CID 57307167
(2E)-2-(2-hydroxyethylidene)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10039138
(2E)-2-[(2E)-2-[(4-fluorophenyl)methoxyimino]ethylidene]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10340768
2-[(4-cyanophenyl)methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 54373216
(2Z)-2-[[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 19876069
(2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 19876108
N-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 54302302
2-[(1S)-2-[(1S)-1-hydroxy-1-phenylethyl]imino-1-pyridin-3-ylcyclohexyl]ethanethioamide
CID 57111639
3-(1-phenylcyclopentyl)oxypyridine
CID 172995186
methyl 1-pyridin-3-ylcyclobutane-1-carboxylate
CID 116963934
3-(2-phenylpiperidin-2-yl)pyridine
CID 173052261
1-phenyl-N-pyridin-3-ylcyclobutane-1-carboxamide
CID 31809591

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-phenoxyethylidene)-1-pyridin-3-ylcyclohexyl]propane-1,2-dithione?
The IUPAC name of 1-[2-(2-phenoxyethylidene)-1-pyridin-3-ylcyclohexyl]propane-1,2-dithione (CID 54110171) is 1-[2-(2-phenoxyethylidene)-1-pyridin-3-ylcyclohexyl]propane-1,2-dithione.
What is the SMILES notation for 1-[2-(2-phenoxyethylidene)-1-pyridin-3-ylcyclohexyl]propane-1,2-dithione?
The canonical SMILES for 1-[2-(2-phenoxyethylidene)-1-pyridin-3-ylcyclohexyl]propane-1,2-dithione is CC(=S)C(=S)C1(c2cccnc2)CCCCC1=CCOc1ccccc1.
What is the InChIKey of 1-[2-(2-phenoxyethylidene)-1-pyridin-3-ylcyclohexyl]propane-1,2-dithione?
The InChIKey is NGNIIERBPXDHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NOS2/c1-17(25)21(26)22(19-9-7-14-23-16-19)13-6-5-8-18(22)12-15-24-20-10-3-2-4-11-20/h2-4,7,9-12,14,16H,5-6,8,13,15H2,1H3.
What are the key properties of 1-[2-(2-phenoxyethylidene)-1-pyridin-3-ylcyclohexyl]propane-1,2-dithione?
1-[2-(2-phenoxyethylidene)-1-pyridin-3-ylcyclohexyl]propane-1,2-dithione has a molecular weight of 381.57 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-phenoxyethylidene)-1-pyridin-3-ylcyclohexyl]propane-1,2-dithione is sourced from PubChem (CID 54110171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).