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

C17H23F3N2OS — CID 92541839

IUPAC1-(3-cyclohexyloxypropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCCCOC2CCCCC2)c1
InChIInChI=1S/C17H23F3N2OS/c18-17(19,20)13-6-4-7-14(12-13)22-16(24)21-10-5-11-23-15-8-2-1-3-9-15/h4,6-7,12,15H,1-3,5,8-11H2,(H2,21,22,24)
InChIKeyXVDKZSGWCUXGMD-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.73
Rot. Bonds6

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

1-(3-cyclohexyloxypropyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 92541839) has the molecular formula C17H23F3N2OS and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID92541839
Molecular FormulaC17H23F3N2OS
Molecular Weight360.45 g/mol
Exact Mass360.15
IUPAC Name1-(3-cyclohexyloxypropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCCCOC2CCCCC2)c1
InChIInChI=1S/C17H23F3N2OS/c18-17(19,20)13-6-4-7-14(12-13)22-16(24)21-10-5-11-23-15-8-2-1-3-9-15/h4,6-7,12,15H,1-3,5,8-11H2,(H2,21,22,24)
InChIKeyXVDKZSGWCUXGMD-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-[4-(trifluoromethyl)phenyl]thiourea
CID 100699676
1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea
CID 92541837
1-(3-cyclohexyloxypropyl)-3-(3-methoxyphenyl)thiourea
CID 92541834
methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate
CID 100700651
1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100672636
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100736490
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 883340
1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100756561
N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 874898
N-(3-methoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 3114001
1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19652578

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 92541839) is 1-(3-cyclohexyloxypropyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)NCCCOC2CCCCC2)c1.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is XVDKZSGWCUXGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2OS/c18-17(19,20)13-6-4-7-14(12-13)22-16(24)21-10-5-11-23-15-8-2-1-3-9-15/h4,6-7,12,15H,1-3,5,8-11H2,(H2,21,22,24).
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(3-cyclohexyloxypropyl)-3-[3-(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-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 92541839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).