1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-difluorophenyl)thiourea

C15H18F2N2S — CID 100601941

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-difluorophenyl)thiourea
SMILESFc1cccc(F)c1NC(=S)NCCC1=CCCCC1
InChIInChI=1S/C15H18F2N2S/c16-12-7-4-8-13(17)14(12)19-15(20)18-10-9-11-5-2-1-3-6-11/h4-5,7-8H,1-3,6,9-10H2,(H2,18,19,20)
InChIKeyASAURRLLPNIKRZ-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.14
Rot. Bonds4

About 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-difluorophenyl)thiourea

1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-difluorophenyl)thiourea (PubChem CID 100601941) has the molecular formula C15H18F2N2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-difluorophenyl)thiourea
PubChem CID100601941
Molecular FormulaC15H18F2N2S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-difluorophenyl)thiourea
SMILESFc1cccc(F)c1NC(=S)NCCC1=CCCCC1
InChIInChI=1S/C15H18F2N2S/c16-12-7-4-8-13(17)14(12)19-15(20)18-10-9-11-5-2-1-3-6-11/h4-5,7-8H,1-3,6,9-10H2,(H2,18,19,20)
InChIKeyASAURRLLPNIKRZ-UHFFFAOYSA-N
XLogP4.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.14
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-fluorophenyl)thiourea
CID 8617762
1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108972660
1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 970844
2-(cyclohexen-1-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 30056275
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 2140693
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100602132
1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea
CID 3929171
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide
CID 909201
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109052462
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-phenylethyl)oxamide
CID 2294960
N-[2-(cyclohexen-1-yl)ethyl]-4-(2,6-difluoroanilino)pyridine-2-carboxamide
CID 109205535
5-[2-(cyclohexen-1-yl)ethylamino]-N-(2,6-difluorophenyl)pyrazine-2-carboxamide
CID 109275648

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-difluorophenyl)thiourea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-difluorophenyl)thiourea (CID 100601941) is 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-difluorophenyl)thiourea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-difluorophenyl)thiourea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-difluorophenyl)thiourea is Fc1cccc(F)c1NC(=S)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-difluorophenyl)thiourea?
The InChIKey is ASAURRLLPNIKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2S/c16-12-7-4-8-13(17)14(12)19-15(20)18-10-9-11-5-2-1-3-6-11/h4-5,7-8H,1-3,6,9-10H2,(H2,18,19,20).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-difluorophenyl)thiourea?
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-difluorophenyl)thiourea has a molecular weight of 296.39 g/mol, XLogP of 4.14, 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-(2,6-difluorophenyl)thiourea is sourced from PubChem (CID 100601941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).