1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

C20H23N3O2S — CID 72845040

IUPAC1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
SMILESO=C(NCCSCc1ccccc1)Nc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C20H23N3O2S/c24-19-10-5-12-23(19)18-9-4-8-17(14-18)22-20(25)21-11-13-26-15-16-6-2-1-3-7-16/h1-4,6-9,14H,5,10-13,15H2,(H2,21,22,25)
InChIKeyKALHYAVWADZFQO-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.87
Rot. Bonds7

About 1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea (PubChem CID 72845040) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
PubChem CID72845040
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
SMILESO=C(NCCSCc1ccccc1)Nc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C20H23N3O2S/c24-19-10-5-12-23(19)18-9-4-8-17(14-18)22-20(25)21-11-13-26-15-16-6-2-1-3-7-16/h1-4,6-9,14H,5,10-13,15H2,(H2,21,22,25)
InChIKeyKALHYAVWADZFQO-UHFFFAOYSA-N
XLogP3.87
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-cyclopentylsulfanylethyl)-3-[3-(2-oxopiperidin-1-yl)phenyl]urea
CID 47033900
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylsulfanylethyl)thiourea
CID 92541830
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-pyridin-3-ylethyl)urea
CID 86988033
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100600406
1-[(4-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 38169682
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 134056865
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(1,2,4-triazol-4-yl)propyl]urea
CID 118782997
N-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)anilino]propyl]benzamide
CID 17487273
N-benzyl-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 18584460
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758110
3-[2-oxo-2-[3-(2-oxopiperidin-1-yl)anilino]ethyl]benzoic acid
CID 120549405
1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 7686904

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea?
The IUPAC name of 1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea (CID 72845040) is 1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea?
The canonical SMILES for 1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea is O=C(NCCSCc1ccccc1)Nc1cccc(N2CCCC2=O)c1.
What is the InChIKey of 1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea?
The InChIKey is KALHYAVWADZFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c24-19-10-5-12-23(19)18-9-4-8-17(14-18)22-20(25)21-11-13-26-15-16-6-2-1-3-7-16/h1-4,6-9,14H,5,10-13,15H2,(H2,21,22,25).
What are the key properties of 1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea?
1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea has a molecular weight of 369.49 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea is sourced from PubChem (CID 72845040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).