1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea

C15H19ClN2S — CID 970844

IUPAC1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
SMILESS=C(NCCC1=CCCCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN2S/c16-13-6-8-14(9-7-13)18-15(19)17-11-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2,(H2,17,18,19)
InChIKeyZPOQLUHUYWLSRA-UHFFFAOYSA-N
MW294.85 g/mol
LogP4.52
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea

1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea (PubChem CID 970844) has the molecular formula C15H19ClN2S and a molecular weight of 294.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
PubChem CID970844
Molecular FormulaC15H19ClN2S
Molecular Weight294.85 g/mol
Exact Mass294.10
IUPAC Name1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
SMILESS=C(NCCC1=CCCCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN2S/c16-13-6-8-14(9-7-13)18-15(19)17-11-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2,(H2,17,18,19)
InChIKeyZPOQLUHUYWLSRA-UHFFFAOYSA-N
XLogP4.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 54.52
H-Bond Donors ≤ 52
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-[2-(cyclohexen-1-yl)ethyl]urea
CID 703714
methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate
CID 726367
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3523210
N-(4-chlorophenyl)-N'-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethylpropanediamide
CID 108959378
1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 970439
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-difluorophenyl)thiourea
CID 100601941
1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea
CID 3929171
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8617762
3-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 100588830
1-(3-chloropyrazin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 19703751
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 2140693
2-(4-chlorophenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]acetamide
CID 112991074

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea (CID 970844) is 1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea is S=C(NCCC1=CCCCC1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The InChIKey is ZPOQLUHUYWLSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S/c16-13-6-8-14(9-7-13)18-15(19)17-11-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2,(H2,17,18,19).
What are the key properties of 1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea has a molecular weight of 294.85 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea is sourced from PubChem (CID 970844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).