N-(4-chlorophenyl)-3-cyclohex-2-en-1-ylpropanethioamide

C15H18ClNS — CID 86658456

IUPACN-(4-chlorophenyl)-3-cyclohex-2-en-1-ylpropanethioamide
SMILESS=C(CCC1C=CCCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNS/c16-13-7-9-14(10-8-13)17-15(18)11-6-12-4-2-1-3-5-12/h2,4,7-10,12H,1,3,5-6,11H2,(H,17,18)
InChIKeyPGOAMTUOJBVXBL-UHFFFAOYSA-N
MW279.84 g/mol
LogP5.22
Rot. Bonds4

About N-(4-chlorophenyl)-3-cyclohex-2-en-1-ylpropanethioamide

N-(4-chlorophenyl)-3-cyclohex-2-en-1-ylpropanethioamide (PubChem CID 86658456) has the molecular formula C15H18ClNS and a molecular weight of 279.84 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-cyclohex-2-en-1-ylpropanethioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-cyclohex-2-en-1-ylpropanethioamide
PubChem CID86658456
Molecular FormulaC15H18ClNS
Molecular Weight279.84 g/mol
Exact Mass279.08
IUPAC NameN-(4-chlorophenyl)-3-cyclohex-2-en-1-ylpropanethioamide
SMILESS=C(CCC1C=CCCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNS/c16-13-7-9-14(10-8-13)17-15(18)11-6-12-4-2-1-3-5-12/h2,4,7-10,12H,1,3,5-6,11H2,(H,17,18)
InChIKeyPGOAMTUOJBVXBL-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.84
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea
CID 4653012
[2-(4-chloroanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065493
2-[(1R)-cyclohex-2-en-1-yl]-N-phenylacetamide
CID 102462286
(2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 40642609
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
N-(4-chlorophenyl)-3-(cyclopentylamino)propanamide
CID 109013697
N-[(4-chlorophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924371
1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea
CID 971925
trans-(1S,2S)-2-(4-chloroanilino)cyclopentan-1-ol
CID 93345854
(2R)-N-(4-chlorophenyl)-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 40622393
N-(4-chlorophenyl)-2-(cyclohexylamino)acetamide
CID 788648
N-(4-chlorophenyl)-2-[[2-(hydroxymethyl)cyclopentyl]amino]acetamide
CID 106360931

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-cyclohex-2-en-1-ylpropanethioamide?
The IUPAC name of N-(4-chlorophenyl)-3-cyclohex-2-en-1-ylpropanethioamide (CID 86658456) is N-(4-chlorophenyl)-3-cyclohex-2-en-1-ylpropanethioamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-cyclohex-2-en-1-ylpropanethioamide?
The canonical SMILES for N-(4-chlorophenyl)-3-cyclohex-2-en-1-ylpropanethioamide is S=C(CCC1C=CCCC1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-3-cyclohex-2-en-1-ylpropanethioamide?
The InChIKey is PGOAMTUOJBVXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNS/c16-13-7-9-14(10-8-13)17-15(18)11-6-12-4-2-1-3-5-12/h2,4,7-10,12H,1,3,5-6,11H2,(H,17,18).
What are the key properties of N-(4-chlorophenyl)-3-cyclohex-2-en-1-ylpropanethioamide?
N-(4-chlorophenyl)-3-cyclohex-2-en-1-ylpropanethioamide has a molecular weight of 279.84 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-cyclohex-2-en-1-ylpropanethioamide is sourced from PubChem (CID 86658456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).