1-[1-[2-(2-chlorophenyl)ethyl]cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea

C24H28ClN3OS — CID 100771716

IUPAC1-[1-[2-(2-chlorophenyl)ethyl]cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESO=C1CCCN1c1cccc(NC(=S)NC2(CCc3ccccc3Cl)CCCC2)c1
InChIInChI=1S/C24H28ClN3OS/c25-21-10-2-1-7-18(21)12-15-24(13-3-4-14-24)27-23(30)26-19-8-5-9-20(17-19)28-16-6-11-22(28)29/h1-2,5,7-10,17H,3-4,6,11-16H2,(H2,26,27,30)
InChIKeyCGHJFHDBCHEAST-UHFFFAOYSA-N
MW442.03 g/mol
LogP5.70
Rot. Bonds6

About 1-[1-[2-(2-chlorophenyl)ethyl]cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea

1-[1-[2-(2-chlorophenyl)ethyl]cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100771716) has the molecular formula C24H28ClN3OS and a molecular weight of 442.03 g/mol. Its IUPAC name is 1-[1-[2-(2-chlorophenyl)ethyl]cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[1-[2-(2-chlorophenyl)ethyl]cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100771716
Molecular FormulaC24H28ClN3OS
Molecular Weight442.03 g/mol
Exact Mass441.16
IUPAC Name1-[1-[2-(2-chlorophenyl)ethyl]cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESO=C1CCCN1c1cccc(NC(=S)NC2(CCc3ccccc3Cl)CCCC2)c1
InChIInChI=1S/C24H28ClN3OS/c25-21-10-2-1-7-18(21)12-15-24(13-3-4-14-24)27-23(30)26-19-8-5-9-20(17-19)28-16-6-11-22(28)29/h1-2,5,7-10,17H,3-4,6,11-16H2,(H2,26,27,30)
InChIKeyCGHJFHDBCHEAST-UHFFFAOYSA-N
XLogP5.70
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.03
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[2-(2-chlorophenyl)ethyl]cyclopentyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100771502
1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 92541809
1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100763457
1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100771605
1-[1-(4-methoxyphenyl)cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100771647
1-(4-chlorophenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]cyclopentane-1-carboxamide
CID 39639078
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758110
1-[(2-chlorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrazole-4-carboxamide
CID 39724810
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylsulfanylethyl)thiourea
CID 92541830
2-methyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 7686856
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-phenylpropyl]thiourea
CID 100649896
1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 7686904

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-chlorophenyl)ethyl]cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[1-[2-(2-chlorophenyl)ethyl]cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100771716) is 1-[1-[2-(2-chlorophenyl)ethyl]cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[1-[2-(2-chlorophenyl)ethyl]cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[1-[2-(2-chlorophenyl)ethyl]cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is O=C1CCCN1c1cccc(NC(=S)NC2(CCc3ccccc3Cl)CCCC2)c1.
What is the InChIKey of 1-[1-[2-(2-chlorophenyl)ethyl]cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is CGHJFHDBCHEAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3OS/c25-21-10-2-1-7-18(21)12-15-24(13-3-4-14-24)27-23(30)26-19-8-5-9-20(17-19)28-16-6-11-22(28)29/h1-2,5,7-10,17H,3-4,6,11-16H2,(H2,26,27,30).
What are the key properties of 1-[1-[2-(2-chlorophenyl)ethyl]cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[1-[2-(2-chlorophenyl)ethyl]cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 442.03 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-chlorophenyl)ethyl]cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100771716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).