1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylsulfanylphenyl)urea

C19H21N3O2S — CID 18564145

IUPAC1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylsulfanylphenyl)urea
SMILESCSc1ccccc1NC(=O)NC1CC(=O)N(c2ccc(C)cc2)C1
InChIInChI=1S/C19H21N3O2S/c1-13-7-9-15(10-8-13)22-12-14(11-18(22)23)20-19(24)21-16-5-3-4-6-17(16)25-2/h3-10,14H,11-12H2,1-2H3,(H2,20,21,24)
InChIKeyXIRVUQSTPXYSPF-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.64
Rot. Bonds4

About 1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylsulfanylphenyl)urea

1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylsulfanylphenyl)urea (PubChem CID 18564145) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylsulfanylphenyl)urea
PubChem CID18564145
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylsulfanylphenyl)urea
SMILESCSc1ccccc1NC(=O)NC1CC(=O)N(c2ccc(C)cc2)C1
InChIInChI=1S/C19H21N3O2S/c1-13-7-9-15(10-8-13)22-12-14(11-18(22)23)20-19(24)21-16-5-3-4-6-17(16)25-2/h3-10,14H,11-12H2,1-2H3,(H2,20,21,24)
InChIKeyXIRVUQSTPXYSPF-UHFFFAOYSA-N
XLogP3.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylsulfanylphenyl)urea?
The IUPAC name of 1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylsulfanylphenyl)urea (CID 18564145) is 1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylsulfanylphenyl)urea is CSc1ccccc1NC(=O)NC1CC(=O)N(c2ccc(C)cc2)C1.
What is the InChIKey of 1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylsulfanylphenyl)urea?
The InChIKey is XIRVUQSTPXYSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-13-7-9-15(10-8-13)22-12-14(11-18(22)23)20-19(24)21-16-5-3-4-6-17(16)25-2/h3-10,14H,11-12H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylsulfanylphenyl)urea?
1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylsulfanylphenyl)urea has a molecular weight of 355.46 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylsulfanylphenyl)urea is sourced from PubChem (CID 18564145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).