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

C13H16ClN3OS — CID 100757829

IUPAC1-(4-chlorophenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
SMILESO=C1CCCN1CCNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3OS/c14-10-3-5-11(6-4-10)16-13(19)15-7-9-17-8-1-2-12(17)18/h3-6H,1-2,7-9H2,(H2,15,16,19)
InChIKeyHIZOLQSVTRCYAG-UHFFFAOYSA-N
MW297.81 g/mol
LogP2.25
Rot. Bonds4

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

1-(4-chlorophenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea (PubChem CID 100757829) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
PubChem CID100757829
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name1-(4-chlorophenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
SMILESO=C1CCCN1CCNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3OS/c14-10-3-5-11(6-4-10)16-13(19)15-7-9-17-8-1-2-12(17)18/h3-6H,1-2,7-9H2,(H2,15,16,19)
InChIKeyHIZOLQSVTRCYAG-UHFFFAOYSA-N
XLogP2.25
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.25
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-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758057
1-(4-methoxyphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757854
1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757800
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758110
1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea
CID 8658879
1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2211279
N'-[(4-chlorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 18588547
1-(5-methyl-2-pyridinyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100758129
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-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-propylthiourea
CID 8716486
1-[(3,4-dichlorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 74227780

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea (CID 100757829) is 1-(4-chlorophenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea is O=C1CCCN1CCNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea?
The InChIKey is HIZOLQSVTRCYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c14-10-3-5-11(6-4-10)16-13(19)15-7-9-17-8-1-2-12(17)18/h3-6H,1-2,7-9H2,(H2,15,16,19).
What are the key properties of 1-(4-chlorophenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea?
1-(4-chlorophenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea has a molecular weight of 297.81 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea is sourced from PubChem (CID 100757829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).