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

C20H18F6N2S — CID 100766675

IUPAC1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NC2(c3cccc(C(F)(F)F)c3)CCCC2)c1
InChIInChI=1S/C20H18F6N2S/c21-19(22,23)14-6-3-5-13(11-14)18(9-1-2-10-18)28-17(29)27-16-8-4-7-15(12-16)20(24,25)26/h3-8,11-12H,1-2,9-10H2,(H2,27,28,29)
InChIKeyMQOAYNBOLANKNF-UHFFFAOYSA-N
MW432.43 g/mol
LogP6.48
Rot. Bonds3

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

1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea (PubChem CID 100766675) has the molecular formula C20H18F6N2S and a molecular weight of 432.43 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
PubChem CID100766675
Molecular FormulaC20H18F6N2S
Molecular Weight432.43 g/mol
Exact Mass432.11
IUPAC Name1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NC2(c3cccc(C(F)(F)F)c3)CCCC2)c1
InChIInChI=1S/C20H18F6N2S/c21-19(22,23)14-6-3-5-13(11-14)18(9-1-2-10-18)28-17(29)27-16-8-4-7-15(12-16)20(24,25)26/h3-8,11-12H,1-2,9-10H2,(H2,27,28,29)
InChIKeyMQOAYNBOLANKNF-UHFFFAOYSA-N
XLogP6.48
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 56.48
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-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
CID 100768081
1-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
CID 100767019
1-(3-methyl-2-pyridinyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
CID 100771973
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-(3-methylphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100764603
1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2526231
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
N-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methanesulfonamide
CID 71997220
2-(methylamino)-N-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetamide;hydrochloride
CID 119806409
1-[1-(furan-2-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100769202
1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea
CID 34555168
1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4850568

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea (CID 100766675) is 1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea is FC(F)(F)c1cccc(NC(=S)NC2(c3cccc(C(F)(F)F)c3)CCCC2)c1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea?
The InChIKey is MQOAYNBOLANKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2S/c21-19(22,23)14-6-3-5-13(11-14)18(9-1-2-10-18)28-17(29)27-16-8-4-7-15(12-16)20(24,25)26/h3-8,11-12H,1-2,9-10H2,(H2,27,28,29).
What are the key properties of 1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea?
1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea has a molecular weight of 432.43 g/mol, XLogP of 6.48, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea is sourced from PubChem (CID 100766675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).