1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea

C17H23F3N2OS — CID 100699676

IUPAC1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccc(NC(=S)NCCCOC2CCCCC2)cc1
InChIInChI=1S/C17H23F3N2OS/c18-17(19,20)13-7-9-14(10-8-13)22-16(24)21-11-4-12-23-15-5-2-1-3-6-15/h7-10,15H,1-6,11-12H2,(H2,21,22,24)
InChIKeyPILFZUJXGIFWPH-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.73
Rot. Bonds6

About 1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea

1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 100699676) has the molecular formula C17H23F3N2OS and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID100699676
Molecular FormulaC17H23F3N2OS
Molecular Weight360.45 g/mol
Exact Mass360.15
IUPAC Name1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccc(NC(=S)NCCCOC2CCCCC2)cc1
InChIInChI=1S/C17H23F3N2OS/c18-17(19,20)13-7-9-14(10-8-13)22-16(24)21-11-4-12-23-15-5-2-1-3-6-15/h7-10,15H,1-6,11-12H2,(H2,21,22,24)
InChIKeyPILFZUJXGIFWPH-UHFFFAOYSA-N
XLogP4.73
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclohexyloxypropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 92541839
1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea
CID 100699692
1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea
CID 92541837
1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17312695
1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea
CID 132555403
1-(3-cyclohexyloxypropyl)-3-(3-methoxyphenyl)thiourea
CID 92541834
1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea
CID 100701010
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100686423
1-(4-chlorophenyl)-3-(3-cyclohexyloxypropyl)urea
CID 27870222
methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate
CID 100700651
1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100611927
1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea
CID 100608002

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea (CID 100699676) is 1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccc(NC(=S)NCCCOC2CCCCC2)cc1.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is PILFZUJXGIFWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2OS/c18-17(19,20)13-7-9-14(10-8-13)22-16(24)21-11-4-12-23-15-5-2-1-3-6-15/h7-10,15H,1-6,11-12H2,(H2,21,22,24).
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 360.45 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100699676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).