1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea

C22H24ClF3N2S — CID 100768031

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea
SMILESCc1cccc(CCC2(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)CCCC2)c1
InChIInChI=1S/C22H24ClF3N2S/c1-15-5-4-6-16(13-15)9-12-21(10-2-3-11-21)28-20(29)27-17-7-8-19(23)18(14-17)22(24,25)26/h4-8,13-14H,2-3,9-12H2,1H3,(H2,27,28,29)
InChIKeyOJDBNOUPVXAADF-UHFFFAOYSA-N
MW440.96 g/mol
LogP6.90
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea (PubChem CID 100768031) has the molecular formula C22H24ClF3N2S and a molecular weight of 440.96 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea
PubChem CID100768031
Molecular FormulaC22H24ClF3N2S
Molecular Weight440.96 g/mol
Exact Mass440.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea
SMILESCc1cccc(CCC2(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)CCCC2)c1
InChIInChI=1S/C22H24ClF3N2S/c1-15-5-4-6-16(13-15)9-12-21(10-2-3-11-21)28-20(29)27-17-7-8-19(23)18(14-17)22(24,25)26/h4-8,13-14H,2-3,9-12H2,1H3,(H2,27,28,29)
InChIKeyOJDBNOUPVXAADF-UHFFFAOYSA-N
XLogP6.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.96
LogP ≤ 56.90
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-chloro-4-methoxyphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea
CID 100767770
1-(3,5-dimethylphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea
CID 100765123
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
ethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
CID 100770772
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100727004
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide
CID 87582100
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
CID 3717572
ethyl 2-chloro-4-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
CID 100770883
1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 100582048
1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-pyridin-4-ylthiourea
CID 100772553
1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100771605
1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100627942

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea (CID 100768031) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea is Cc1cccc(CCC2(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)CCCC2)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea?
The InChIKey is OJDBNOUPVXAADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2S/c1-15-5-4-6-16(13-15)9-12-21(10-2-3-11-21)28-20(29)27-17-7-8-19(23)18(14-17)22(24,25)26/h4-8,13-14H,2-3,9-12H2,1H3,(H2,27,28,29).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea has a molecular weight of 440.96 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea is sourced from PubChem (CID 100768031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).