2-cyclohexyl-1-(3-phenylpyrrolidin-1-yl)ethanethione

C18H25NS — CID 158434350

IUPAC2-cyclohexyl-1-(3-phenylpyrrolidin-1-yl)ethanethione
SMILESS=C(CC1CCCCC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H25NS/c20-18(13-15-7-3-1-4-8-15)19-12-11-17(14-19)16-9-5-2-6-10-16/h2,5-6,9-10,15,17H,1,3-4,7-8,11-14H2
InChIKeySYTGHSJJRYLTCL-UHFFFAOYSA-N
MW287.47 g/mol
LogP4.77
Rot. Bonds3

About 2-cyclohexyl-1-(3-phenylpyrrolidin-1-yl)ethanethione

2-cyclohexyl-1-(3-phenylpyrrolidin-1-yl)ethanethione (PubChem CID 158434350) has the molecular formula C18H25NS and a molecular weight of 287.47 g/mol. Its IUPAC name is 2-cyclohexyl-1-(3-phenylpyrrolidin-1-yl)ethanethione.

Molecular Properties

Compound Name2-cyclohexyl-1-(3-phenylpyrrolidin-1-yl)ethanethione
PubChem CID158434350
Molecular FormulaC18H25NS
Molecular Weight287.47 g/mol
Exact Mass287.17
IUPAC Name2-cyclohexyl-1-(3-phenylpyrrolidin-1-yl)ethanethione
SMILESS=C(CC1CCCCC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H25NS/c20-18(13-15-7-3-1-4-8-15)19-12-11-17(14-19)16-9-5-2-6-10-16/h2,5-6,9-10,15,17H,1,3-4,7-8,11-14H2
InChIKeySYTGHSJJRYLTCL-UHFFFAOYSA-N
XLogP4.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide
CID 134367750
cyclohexyl-(3-phenylpyrrolidin-1-yl)methanimine
CID 63175688
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
1-(3-phenylpyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 62131428
(3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid
CID 119174116
2-(cyclopentylamino)-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 62133775
N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5192797
N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066117
4-oxo-4-(3-phenylpyrrolidin-1-yl)but-2-enoic acid
CID 74894511
2-cyclobutyl-1-[(3S)-3-phenylpyrrolidin-1-yl]ethanol
CID 142021655
5-(3-phenylpyrrolidine-1-carbonyl)oxolane-2-carboxylic acid
CID 102688432
3,3,3-trifluoro-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 126796221

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-(3-phenylpyrrolidin-1-yl)ethanethione?
The IUPAC name of 2-cyclohexyl-1-(3-phenylpyrrolidin-1-yl)ethanethione (CID 158434350) is 2-cyclohexyl-1-(3-phenylpyrrolidin-1-yl)ethanethione.
What is the SMILES notation for 2-cyclohexyl-1-(3-phenylpyrrolidin-1-yl)ethanethione?
The canonical SMILES for 2-cyclohexyl-1-(3-phenylpyrrolidin-1-yl)ethanethione is S=C(CC1CCCCC1)N1CCC(c2ccccc2)C1.
What is the InChIKey of 2-cyclohexyl-1-(3-phenylpyrrolidin-1-yl)ethanethione?
The InChIKey is SYTGHSJJRYLTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NS/c20-18(13-15-7-3-1-4-8-15)19-12-11-17(14-19)16-9-5-2-6-10-16/h2,5-6,9-10,15,17H,1,3-4,7-8,11-14H2.
What are the key properties of 2-cyclohexyl-1-(3-phenylpyrrolidin-1-yl)ethanethione?
2-cyclohexyl-1-(3-phenylpyrrolidin-1-yl)ethanethione has a molecular weight of 287.47 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-(3-phenylpyrrolidin-1-yl)ethanethione is sourced from PubChem (CID 158434350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).