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

C17H22N4O2S — CID 100758057

IUPAC1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESO=C1CCCN1CCNC(=S)Nc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C17H22N4O2S/c22-15-3-1-10-20(15)12-9-18-17(24)19-13-5-7-14(8-6-13)21-11-2-4-16(21)23/h5-8H,1-4,9-12H2,(H2,18,19,24)
InChIKeyIPYNESKSVPTIQB-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.72
Rot. Bonds5

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

1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100758057) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100758057
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESO=C1CCCN1CCNC(=S)Nc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C17H22N4O2S/c22-15-3-1-10-20(15)12-9-18-17(24)19-13-5-7-14(8-6-13)21-11-2-4-16(21)23/h5-8H,1-4,9-12H2,(H2,18,19,24)
InChIKeyIPYNESKSVPTIQB-UHFFFAOYSA-N
XLogP1.72
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-propylthiourea
CID 8716486
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758110
1-(4-chlorophenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757829
1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 8716477
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-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100749288
1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100750010
1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea
CID 8658879
N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 7686436
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100757700
1-(5-methyl-2-pyridinyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100758129

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100758057) is 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is O=C1CCCN1CCNC(=S)Nc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is IPYNESKSVPTIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c22-15-3-1-10-20(15)12-9-18-17(24)19-13-5-7-14(8-6-13)21-11-2-4-16(21)23/h5-8H,1-4,9-12H2,(H2,18,19,24).
What are the key properties of 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 346.46 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100758057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).