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

C19H21N3OS2 — CID 92541830

IUPAC1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylsulfanylethyl)thiourea
SMILESO=C1CCCN1c1cccc(NC(=S)NCCSc2ccccc2)c1
InChIInChI=1S/C19H21N3OS2/c23-18-10-5-12-22(18)16-7-4-6-15(14-16)21-19(24)20-11-13-25-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H2,20,21,24)
InChIKeyKEOHZPXRZQJUMC-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.89
Rot. Bonds6

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

1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylsulfanylethyl)thiourea (PubChem CID 92541830) has the molecular formula C19H21N3OS2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylsulfanylethyl)thiourea.

Molecular Properties

Compound Name1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylsulfanylethyl)thiourea
PubChem CID92541830
Molecular FormulaC19H21N3OS2
Molecular Weight371.53 g/mol
Exact Mass371.11
IUPAC Name1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylsulfanylethyl)thiourea
SMILESO=C1CCCN1c1cccc(NC(=S)NCCSc2ccccc2)c1
InChIInChI=1S/C19H21N3OS2/c23-18-10-5-12-22(18)16-7-4-6-15(14-16)21-19(24)20-11-13-25-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H2,20,21,24)
InChIKeyKEOHZPXRZQJUMC-UHFFFAOYSA-N
XLogP3.89
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758110
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100600406
1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 72845040
1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100763457
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-phenylpropyl]thiourea
CID 100649896
1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 92541809
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 100683608
1-(2-cyclopentylsulfanylethyl)-3-[3-(2-oxopiperidin-1-yl)phenyl]urea
CID 47033900
N-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)anilino]propyl]benzamide
CID 17487273
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea
CID 100583903
2-(4-acetamidophenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 36562536
N-benzyl-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 18584460

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylsulfanylethyl)thiourea?
The IUPAC name of 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylsulfanylethyl)thiourea (CID 92541830) is 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylsulfanylethyl)thiourea.
What is the SMILES notation for 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylsulfanylethyl)thiourea?
The canonical SMILES for 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylsulfanylethyl)thiourea is O=C1CCCN1c1cccc(NC(=S)NCCSc2ccccc2)c1.
What is the InChIKey of 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylsulfanylethyl)thiourea?
The InChIKey is KEOHZPXRZQJUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS2/c23-18-10-5-12-22(18)16-7-4-6-15(14-16)21-19(24)20-11-13-25-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H2,20,21,24).
What are the key properties of 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylsulfanylethyl)thiourea?
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylsulfanylethyl)thiourea has a molecular weight of 371.53 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylsulfanylethyl)thiourea is sourced from PubChem (CID 92541830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).