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

C15H19FN2S — CID 8617762

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)NCCC1=CCCCC1
InChIInChI=1S/C15H19FN2S/c16-13-8-4-5-9-14(13)18-15(19)17-11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2,(H2,17,18,19)
InChIKeyBETGLWDRXOXGFZ-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.00
Rot. Bonds4

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

1-[2-(cyclohexen-1-yl)ethyl]-3-(2-fluorophenyl)thiourea (PubChem CID 8617762) has the molecular formula C15H19FN2S and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-(2-fluorophenyl)thiourea
PubChem CID8617762
Molecular FormulaC15H19FN2S
Molecular Weight278.40 g/mol
Exact Mass278.13
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)NCCC1=CCCCC1
InChIInChI=1S/C15H19FN2S/c16-13-8-4-5-9-14(13)18-15(19)17-11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2,(H2,17,18,19)
InChIKeyBETGLWDRXOXGFZ-UHFFFAOYSA-N
XLogP4.00
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.00
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-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-difluorophenyl)thiourea
CID 100601941
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109052462
2-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(2-fluorophenyl)pyridine-2,6-dicarboxamide
CID 109095616
1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 970844
1-(2-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 2298907
1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea
CID 3929171
1-(2-fluorophenyl)-3-(2-piperidin-1-ylethyl)thiourea
CID 5178694
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide
CID 909201
N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)sulfamoyl]benzamide
CID 30500746
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-phenylethyl)oxamide
CID 2294960
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,5-difluorophenyl)urea
CID 23827995
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 2140693

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-fluorophenyl)thiourea (CID 8617762) is 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-fluorophenyl)thiourea is Fc1ccccc1NC(=S)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-fluorophenyl)thiourea?
The InChIKey is BETGLWDRXOXGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2S/c16-13-8-4-5-9-14(13)18-15(19)17-11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2,(H2,17,18,19).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-fluorophenyl)thiourea?
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-fluorophenyl)thiourea has a molecular weight of 278.40 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 8617762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).