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

C20H20ClF3N2S — CID 4095065

IUPAC1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)N(Cc2ccccc2Cl)C2CCCC2)c1
InChIInChI=1S/C20H20ClF3N2S/c21-18-11-4-1-6-14(18)13-26(17-9-2-3-10-17)19(27)25-16-8-5-7-15(12-16)20(22,23)24/h1,4-8,11-12,17H,2-3,9-10,13H2,(H,25,27)
InChIKeyMLOYKDUFFIXUSE-UHFFFAOYSA-N
MW412.91 g/mol
LogP6.50
Rot. Bonds4

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

1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 4095065) has the molecular formula C20H20ClF3N2S and a molecular weight of 412.91 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID4095065
Molecular FormulaC20H20ClF3N2S
Molecular Weight412.91 g/mol
Exact Mass412.10
IUPAC Name1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)N(Cc2ccccc2Cl)C2CCCC2)c1
InChIInChI=1S/C20H20ClF3N2S/c21-18-11-4-1-6-14(18)13-26(17-9-2-3-10-17)19(27)25-16-8-5-7-15(12-16)20(22,23)24/h1,4-8,11-12,17H,2-3,9-10,13H2,(H,25,27)
InChIKeyMLOYKDUFFIXUSE-UHFFFAOYSA-N
XLogP6.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.91
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]thiourea (CID 4095065) is 1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)N(Cc2ccccc2Cl)C2CCCC2)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is MLOYKDUFFIXUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2S/c21-18-11-4-1-6-14(18)13-26(17-9-2-3-10-17)19(27)25-16-8-5-7-15(12-16)20(22,23)24/h1,4-8,11-12,17H,2-3,9-10,13H2,(H,25,27).
What are the key properties of 1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 412.91 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 4095065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).