3-cyclohexa-2,4-dien-1-yl-N-cyclohexylpyrrolidine-1-carbothioamide

C17H26N2S — CID 142310409

IUPAC3-cyclohexa-2,4-dien-1-yl-N-cyclohexylpyrrolidine-1-carbothioamide
SMILESS=C(NC1CCCCC1)N1CCC(C2C=CC=CC2)C1
InChIInChI=1S/C17H26N2S/c20-17(18-16-9-5-2-6-10-16)19-12-11-15(13-19)14-7-3-1-4-8-14/h1,3-4,7,14-16H,2,5-6,8-13H2,(H,18,20)
InChIKeyGUVWLJJJFKNQLQ-UHFFFAOYSA-N
MW290.48 g/mol
LogP3.65
Rot. Bonds2

About 3-cyclohexa-2,4-dien-1-yl-N-cyclohexylpyrrolidine-1-carbothioamide

3-cyclohexa-2,4-dien-1-yl-N-cyclohexylpyrrolidine-1-carbothioamide (PubChem CID 142310409) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 3-cyclohexa-2,4-dien-1-yl-N-cyclohexylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name3-cyclohexa-2,4-dien-1-yl-N-cyclohexylpyrrolidine-1-carbothioamide
PubChem CID142310409
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name3-cyclohexa-2,4-dien-1-yl-N-cyclohexylpyrrolidine-1-carbothioamide
SMILESS=C(NC1CCCCC1)N1CCC(C2C=CC=CC2)C1
InChIInChI=1S/C17H26N2S/c20-17(18-16-9-5-2-6-10-16)19-12-11-15(13-19)14-7-3-1-4-8-14/h1,3-4,7,14-16H,2,5-6,8-13H2,(H,18,20)
InChIKeyGUVWLJJJFKNQLQ-UHFFFAOYSA-N
XLogP3.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylcyclohexa-1,5-dien-1-yl)-N-propan-2-ylpyrrolidine-1-carbothioamide
CID 142310396
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methylpropyl)pyrrolidine-1-carbothioamide
CID 142310400
N-ethyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbothioamide
CID 108491237
N-prop-2-enyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbothioamide
CID 108491363
N-cyclohexyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbothioamide
CID 108491756
N-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbothioamide
CID 108492077

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-2,4-dien-1-yl-N-cyclohexylpyrrolidine-1-carbothioamide?
The IUPAC name of 3-cyclohexa-2,4-dien-1-yl-N-cyclohexylpyrrolidine-1-carbothioamide (CID 142310409) is 3-cyclohexa-2,4-dien-1-yl-N-cyclohexylpyrrolidine-1-carbothioamide.
What is the SMILES notation for 3-cyclohexa-2,4-dien-1-yl-N-cyclohexylpyrrolidine-1-carbothioamide?
The canonical SMILES for 3-cyclohexa-2,4-dien-1-yl-N-cyclohexylpyrrolidine-1-carbothioamide is S=C(NC1CCCCC1)N1CCC(C2C=CC=CC2)C1.
What is the InChIKey of 3-cyclohexa-2,4-dien-1-yl-N-cyclohexylpyrrolidine-1-carbothioamide?
The InChIKey is GUVWLJJJFKNQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c20-17(18-16-9-5-2-6-10-16)19-12-11-15(13-19)14-7-3-1-4-8-14/h1,3-4,7,14-16H,2,5-6,8-13H2,(H,18,20).
What are the key properties of 3-cyclohexa-2,4-dien-1-yl-N-cyclohexylpyrrolidine-1-carbothioamide?
3-cyclohexa-2,4-dien-1-yl-N-cyclohexylpyrrolidine-1-carbothioamide has a molecular weight of 290.48 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-2,4-dien-1-yl-N-cyclohexylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 142310409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).