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

C20H20F4N2S — CID 17132989

IUPAC1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFc1ccccc1CN(C(=S)Nc1ccccc1C(F)(F)F)C1CCCC1
InChIInChI=1S/C20H20F4N2S/c21-17-11-5-1-7-14(17)13-26(15-8-2-3-9-15)19(27)25-18-12-6-4-10-16(18)20(22,23)24/h1,4-7,10-12,15H,2-3,8-9,13H2,(H,25,27)
InChIKeyGDCOMZCIJNZXTR-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.99
Rot. Bonds4

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

1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 17132989) has the molecular formula C20H20F4N2S and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID17132989
Molecular FormulaC20H20F4N2S
Molecular Weight396.45 g/mol
Exact Mass396.13
IUPAC Name1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFc1ccccc1CN(C(=S)Nc1ccccc1C(F)(F)F)C1CCCC1
InChIInChI=1S/C20H20F4N2S/c21-17-11-5-1-7-14(17)13-26(15-8-2-3-9-15)19(27)25-18-12-6-4-10-16(18)20(22,23)24/h1,4-7,10-12,15H,2-3,8-9,13H2,(H,25,27)
InChIKeyGDCOMZCIJNZXTR-UHFFFAOYSA-N
XLogP5.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-methylphenyl)thiourea
CID 8017324
1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-propan-2-ylphenyl)thiourea
CID 17376955
ethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate
CID 4184898
1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-phenylphenyl)thiourea
CID 3478591
1-cyclopropyl-3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 71893762
2-[acetyl(cyclopentyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 113159346
2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 92695641
1,1-di(butan-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17284648
1-benzyl-3-[5-chloro-2-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]thiourea
CID 44665630
1-cyclohexyl-1-ethyl-3-(2-methylphenyl)thiourea
CID 23931956
1-(2-aminoethyl)-1-cyclobutyl-3-(2-fluorophenyl)urea
CID 102874295
N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]cyclopentanecarboxamide
CID 8503372

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 17132989) is 1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea is Fc1ccccc1CN(C(=S)Nc1ccccc1C(F)(F)F)C1CCCC1.
What is the InChIKey of 1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is GDCOMZCIJNZXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2S/c21-17-11-5-1-7-14(17)13-26(15-8-2-3-9-15)19(27)25-18-12-6-4-10-16(18)20(22,23)24/h1,4-7,10-12,15H,2-3,8-9,13H2,(H,25,27).
What are the key properties of 1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 396.45 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17132989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).