1-[(4-aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea

C27H30N4O2S — CID 134817255

IUPAC1-[(4-aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea
SMILESCSc1ccccc1C1CCCN1C(=O)C(NC(=O)NCc1ccc(N)cc1)c1ccccc1
InChIInChI=1S/C27H30N4O2S/c1-34-24-12-6-5-10-22(24)23-11-7-17-31(23)26(32)25(20-8-3-2-4-9-20)30-27(33)29-18-19-13-15-21(28)16-14-19/h2-6,8-10,12-16,23,25H,7,11,17-18,28H2,1H3,(H2,29,30,33)
InChIKeyVTRDNEOWTJUMQS-UHFFFAOYSA-N
MW474.63 g/mol
LogP4.89
Rot. Bonds7

About 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea

1-[(4-aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea (PubChem CID 134817255) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea
PubChem CID134817255
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC Name1-[(4-aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea
SMILESCSc1ccccc1C1CCCN1C(=O)C(NC(=O)NCc1ccc(N)cc1)c1ccccc1
InChIInChI=1S/C27H30N4O2S/c1-34-24-12-6-5-10-22(24)23-11-7-17-31(23)26(32)25(20-8-3-2-4-9-20)30-27(33)29-18-19-13-15-21(28)16-14-19/h2-6,8-10,12-16,23,25H,7,11,17-18,28H2,1H3,(H2,29,30,33)
InChIKeyVTRDNEOWTJUMQS-UHFFFAOYSA-N
XLogP4.89
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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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-Cyclohexyl-2-phenyl-2-[phenyl-(2-thiophen-3-yl-acetyl)-amino]-acetamide
CID 3215268
2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]-N-(4-phenylphenyl)acetamide
CID 4882613
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
3-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
CID 130476269
1-[(4-Aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-ethyl]urea
CID 53240421
1-[(4-Aminophenyl)methyl]-3-[3-methylsulfanyl-1-[2-(2-methylsulfanylphenyl)pyrrolidine-1-carbonyl]propyl]urea
CID 53259475
US10676431, Example 66
CID 139454973
US11117861, Example 66
CID 154623119
1-(4-Aminobenzyl)-3-[(2s)-4-(Methylsulfanyl)-1-{(2r)-2-[2-(Methylsulfanyl)phenyl]pyrrolidin-1-Yl}-1-Oxobutan-2-Yl]urea
CID 72771088

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea (CID 134817255) is 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea is CSc1ccccc1C1CCCN1C(=O)C(NC(=O)NCc1ccc(N)cc1)c1ccccc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea?
The InChIKey is VTRDNEOWTJUMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-34-24-12-6-5-10-22(24)23-11-7-17-31(23)26(32)25(20-8-3-2-4-9-20)30-27(33)29-18-19-13-15-21(28)16-14-19/h2-6,8-10,12-16,23,25H,7,11,17-18,28H2,1H3,(H2,29,30,33).
What are the key properties of 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea?
1-[(4-aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea has a molecular weight of 474.63 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea is sourced from PubChem (CID 134817255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).