1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea

C15H19F3N2S — CID 19652578

IUPAC1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC1CCCCC1NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2S/c1-10-5-2-3-8-13(10)20-14(21)19-12-7-4-6-11(9-12)15(16,17)18/h4,6-7,9-10,13H,2-3,5,8H2,1H3,(H2,19,20,21)
InChIKeyUVCBLXITARMINI-UHFFFAOYSA-N
MW316.39 g/mol
LogP4.57
Rot. Bonds2

About 1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 19652578) has the molecular formula C15H19F3N2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID19652578
Molecular FormulaC15H19F3N2S
Molecular Weight316.39 g/mol
Exact Mass316.12
IUPAC Name1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC1CCCCC1NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2S/c1-10-5-2-3-8-13(10)20-14(21)19-12-7-4-6-11(9-12)15(16,17)18/h4,6-7,9-10,13H,2-3,5,8H2,1H3,(H2,19,20,21)
InChIKeyUVCBLXITARMINI-UHFFFAOYSA-N
XLogP4.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
CID 10146302
1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669123
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2809373
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea
CID 89376069
1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea
CID 34555168
1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 19652564
1-(3-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8625546
1-(3,5-dimethylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8616302
1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8616309
N,N-diethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzamide
CID 8629370

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 19652578) is 1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea is CC1CCCCC1NC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is UVCBLXITARMINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2S/c1-10-5-2-3-8-13(10)20-14(21)19-12-7-4-6-11(9-12)15(16,17)18/h4,6-7,9-10,13H,2-3,5,8H2,1H3,(H2,19,20,21).
What are the key properties of 1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 316.39 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19652578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).