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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Related Compounds

1-(4-Aminobenzyl)-3-(2-{(2r)-2-[2-(Methylsulfanyl)phenyl]pyrrolidin-1-Yl}-2-Oxoethyl)urea
CID 72771087
1-[(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 130476250
N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-N'-phenylurea
CID 1259714
N-benzyl-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 2449013
N-(1-benzyl-5-oxopyrrolidin-3-yl)-N'-(2,4-difluorophenyl)urea
CID 3237089
2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]-N-(4-phenylphenyl)acetamide
CID 4882613
N-Benzyl-4-(2-methylthiophenyl)-1-piperazinehexanamide
CID 25107649
4-N-methyl-4-N-[(4-methylsulfanylphenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 26619217
1-(4-methylsulfanylphenyl)-3-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]urea
CID 122180579
1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea
CID 127046107
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 2504108
1-benzyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18079666

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).