1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea

C19H20ClFN2S — CID 100768468

IUPAC1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
SMILESCc1ccc(C2(NC(=S)Nc3ccc(F)c(Cl)c3)CCCC2)cc1
InChIInChI=1S/C19H20ClFN2S/c1-13-4-6-14(7-5-13)19(10-2-3-11-19)23-18(24)22-15-8-9-17(21)16(20)12-15/h4-9,12H,2-3,10-11H2,1H3,(H2,22,23,24)
InChIKeyNNLDWAWFODJKCD-UHFFFAOYSA-N
MW362.90 g/mol
LogP5.54
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea (PubChem CID 100768468) has the molecular formula C19H20ClFN2S and a molecular weight of 362.90 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
PubChem CID100768468
Molecular FormulaC19H20ClFN2S
Molecular Weight362.90 g/mol
Exact Mass362.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
SMILESCc1ccc(C2(NC(=S)Nc3ccc(F)c(Cl)c3)CCCC2)cc1
InChIInChI=1S/C19H20ClFN2S/c1-13-4-6-14(7-5-13)19(10-2-3-11-19)23-18(24)22-15-8-9-17(21)16(20)12-15/h4-9,12H,2-3,10-11H2,1H3,(H2,22,23,24)
InChIKeyNNLDWAWFODJKCD-UHFFFAOYSA-N
XLogP5.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.90
LogP ≤ 55.54
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-methylphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100764603
1-(4-chlorophenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100765608
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100765643
1-(4-methylphenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea
CID 100764726
1-(3,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)cyclopentyl]thiourea
CID 100769470
1-(3-chloro-4-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100767724
1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100769861
1-(4-bromo-3-chlorophenyl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea
CID 100769265
1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100765080
1-(3-chloro-4-fluorophenyl)-3-(1-phenylcyclobutyl)urea
CID 113216996
1-(3-chloro-4-fluorophenyl)-3-(2-fluoro-4-methylphenyl)thiourea
CID 53364990
1-N'-(3-chloro-4-fluorophenyl)-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980871

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea (CID 100768468) is 1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea is Cc1ccc(C2(NC(=S)Nc3ccc(F)c(Cl)c3)CCCC2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea?
The InChIKey is NNLDWAWFODJKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2S/c1-13-4-6-14(7-5-13)19(10-2-3-11-19)23-18(24)22-15-8-9-17(21)16(20)12-15/h4-9,12H,2-3,10-11H2,1H3,(H2,22,23,24).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea has a molecular weight of 362.90 g/mol, XLogP of 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea is sourced from PubChem (CID 100768468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).