1-cyclohexyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea

C15H19F3N2S — CID 115596868

IUPAC1-cyclohexyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea
SMILESFC(F)(F)c1ccccc1CNC(=S)NC1CCCCC1
InChIInChI=1S/C15H19F3N2S/c16-15(17,18)13-9-5-4-6-11(13)10-19-14(21)20-12-7-2-1-3-8-12/h4-6,9,12H,1-3,7-8,10H2,(H2,19,20,21)
InChIKeyFWFLENHIFQAHDT-UHFFFAOYSA-N
MW316.39 g/mol
LogP4.00
Rot. Bonds3

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

1-cyclohexyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 115596868) has the molecular formula C15H19F3N2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID115596868
Molecular FormulaC15H19F3N2S
Molecular Weight316.39 g/mol
Exact Mass316.12
IUPAC Name1-cyclohexyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea
SMILESFC(F)(F)c1ccccc1CNC(=S)NC1CCCCC1
InChIInChI=1S/C15H19F3N2S/c16-15(17,18)13-9-5-4-6-11(13)10-19-14(21)20-12-7-2-1-3-8-12/h4-6,9,12H,1-3,7-8,10H2,(H2,19,20,21)
InChIKeyFWFLENHIFQAHDT-UHFFFAOYSA-N
XLogP4.00
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 54.00
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-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 116508388
1-cyclohexyl-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea
CID 9283884
1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea
CID 115596913
1-cyclopentyl-3-(pyridin-2-ylmethyl)thiourea
CID 19686556
N-cyclopentyl-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 45000423
2-(cycloheptylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 109005582
(2S)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide;hydrochloride
CID 119705503
1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 161041904
1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea
CID 19652517
1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea
CID 19650547
1-cyclododecyl-3-(2-phenylethyl)thiourea
CID 17298455
1-cyclohexyl-3-[(4-methylthiophen-3-yl)methyl]thiourea
CID 116509457

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea (CID 115596868) is 1-cyclohexyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea is FC(F)(F)c1ccccc1CNC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is FWFLENHIFQAHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2S/c16-15(17,18)13-9-5-4-6-11(13)10-19-14(21)20-12-7-2-1-3-8-12/h4-6,9,12H,1-3,7-8,10H2,(H2,19,20,21).
What are the key properties of 1-cyclohexyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
1-cyclohexyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 316.39 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 115596868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).