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

C19H18F4N2S — CID 100768081

IUPAC1-(3-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
SMILESFc1cccc(NC(=S)NC2(c3cccc(C(F)(F)F)c3)CCCC2)c1
InChIInChI=1S/C19H18F4N2S/c20-15-7-4-8-16(12-15)24-17(26)25-18(9-1-2-10-18)13-5-3-6-14(11-13)19(21,22)23/h3-8,11-12H,1-2,9-10H2,(H2,24,25,26)
InChIKeyBEXLAXUGFPPTCS-UHFFFAOYSA-N
MW382.43 g/mol
LogP5.60
Rot. Bonds3

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

1-(3-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea (PubChem CID 100768081) has the molecular formula C19H18F4N2S and a molecular weight of 382.43 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
PubChem CID100768081
Molecular FormulaC19H18F4N2S
Molecular Weight382.43 g/mol
Exact Mass382.11
IUPAC Name1-(3-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
SMILESFc1cccc(NC(=S)NC2(c3cccc(C(F)(F)F)c3)CCCC2)c1
InChIInChI=1S/C19H18F4N2S/c20-15-7-4-8-16(12-15)24-17(26)25-18(9-1-2-10-18)13-5-3-6-14(11-13)19(21,22)23/h3-8,11-12H,1-2,9-10H2,(H2,24,25,26)
InChIKeyBEXLAXUGFPPTCS-UHFFFAOYSA-N
XLogP5.60
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.43
LogP ≤ 55.60
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-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
CID 100766675
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-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea
CID 100768099
1-[1-(2-chlorophenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea
CID 100768085
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-(4-methylphenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea
CID 100764726
1-(3-methylphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100764603
N-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methanesulfonamide
CID 71997220
1-(2-chloro-5-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489485
1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea
CID 100772383
1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2526231

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea?
The IUPAC name of 1-(3-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea (CID 100768081) is 1-(3-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea is Fc1cccc(NC(=S)NC2(c3cccc(C(F)(F)F)c3)CCCC2)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea?
The InChIKey is BEXLAXUGFPPTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2S/c20-15-7-4-8-16(12-15)24-17(26)25-18(9-1-2-10-18)13-5-3-6-14(11-13)19(21,22)23/h3-8,11-12H,1-2,9-10H2,(H2,24,25,26).
What are the key properties of 1-(3-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea?
1-(3-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea has a molecular weight of 382.43 g/mol, XLogP of 5.60, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea is sourced from PubChem (CID 100768081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).