1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea

C25H30ClN3OS — CID 100771605

IUPAC1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCc1ccc(NC(=S)NC2(CCc3ccc(Cl)cc3)CCCC2)cc1N1CCCC1=O
InChIInChI=1S/C25H30ClN3OS/c1-18-6-11-21(17-22(18)29-16-4-5-23(29)30)27-24(31)28-25(13-2-3-14-25)15-12-19-7-9-20(26)10-8-19/h6-11,17H,2-5,12-16H2,1H3,(H2,27,28,31)
InChIKeyTZCNYPIBYXZOTN-UHFFFAOYSA-N
MW456.06 g/mol
LogP6.01
Rot. Bonds6

About 1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea

1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100771605) has the molecular formula C25H30ClN3OS and a molecular weight of 456.06 g/mol. Its IUPAC name is 1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100771605
Molecular FormulaC25H30ClN3OS
Molecular Weight456.06 g/mol
Exact Mass455.18
IUPAC Name1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCc1ccc(NC(=S)NC2(CCc3ccc(Cl)cc3)CCCC2)cc1N1CCCC1=O
InChIInChI=1S/C25H30ClN3OS/c1-18-6-11-21(17-22(18)29-16-4-5-23(29)30)27-24(31)28-25(13-2-3-14-25)15-12-19-7-9-20(26)10-8-19/h6-11,17H,2-5,12-16H2,1H3,(H2,27,28,31)
InChIKeyTZCNYPIBYXZOTN-UHFFFAOYSA-N
XLogP6.01
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.06
LogP ≤ 56.01
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-[3-(4-chlorophenyl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100673270
1-[(4-chlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100589394
1-[1-[2-(2-chlorophenyl)ethyl]cyclopentyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100771502
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea
CID 100583903
1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100590009
1-[2-(dimethylamino)ethyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100618543
ethyl 2-chloro-4-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
CID 100770883
1-(3,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea
CID 100765224
1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100591682
[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 169357597
1-[1-[2-(2-chlorophenyl)ethyl]cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100771716
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756857

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100771605) is 1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is Cc1ccc(NC(=S)NC2(CCc3ccc(Cl)cc3)CCCC2)cc1N1CCCC1=O.
What is the InChIKey of 1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is TZCNYPIBYXZOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3OS/c1-18-6-11-21(17-22(18)29-16-4-5-23(29)30)27-24(31)28-25(13-2-3-14-25)15-12-19-7-9-20(26)10-8-19/h6-11,17H,2-5,12-16H2,1H3,(H2,27,28,31).
What are the key properties of 1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 456.06 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100771605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).