1-[(4-aminophenyl)methyl]-3-[4-methylsulfanyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea

C24H32N4O2S2 — CID 53259475

IUPAC1-[(4-aminophenyl)methyl]-3-[4-methylsulfanyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea
SMILESCSCCC(NC(=O)NCc1ccc(N)cc1)C(=O)N1CCCC1c1ccccc1SC
InChIInChI=1S/C24H32N4O2S2/c1-31-15-13-20(27-24(30)26-16-17-9-11-18(25)12-10-17)23(29)28-14-5-7-21(28)19-6-3-4-8-22(19)32-2/h3-4,6,8-12,20-21H,5,7,13-16,25H2,1-2H3,(H2,26,27,30)
InChIKeySXQHCTVKKRKZEF-UHFFFAOYSA-N
MW472.68 g/mol
LogP4.28
Rot. Bonds9

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

1-[(4-aminophenyl)methyl]-3-[4-methylsulfanyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea (PubChem CID 53259475) has the molecular formula C24H32N4O2S2 and a molecular weight of 472.68 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-[4-methylsulfanyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-3-[4-methylsulfanyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea
PubChem CID53259475
Molecular FormulaC24H32N4O2S2
Molecular Weight472.68 g/mol
Exact Mass472.20
IUPAC Name1-[(4-aminophenyl)methyl]-3-[4-methylsulfanyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea
SMILESCSCCC(NC(=O)NCc1ccc(N)cc1)C(=O)N1CCCC1c1ccccc1SC
InChIInChI=1S/C24H32N4O2S2/c1-31-15-13-20(27-24(30)26-16-17-9-11-18(25)12-10-17)23(29)28-14-5-7-21(28)19-6-3-4-8-22(19)32-2/h3-4,6,8-12,20-21H,5,7,13-16,25H2,1-2H3,(H2,26,27,30)
InChIKeySXQHCTVKKRKZEF-UHFFFAOYSA-N
XLogP4.28
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.68
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4-aminophenyl)methyl]-3-[4-methylsulfanyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-3-[4-methylsulfanyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-[4-methylsulfanyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea (CID 53259475) is 1-[(4-aminophenyl)methyl]-3-[4-methylsulfanyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-3-[4-methylsulfanyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-[4-methylsulfanyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea is CSCCC(NC(=O)NCc1ccc(N)cc1)C(=O)N1CCCC1c1ccccc1SC.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-[4-methylsulfanyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea?
The InChIKey is SXQHCTVKKRKZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S2/c1-31-15-13-20(27-24(30)26-16-17-9-11-18(25)12-10-17)23(29)28-14-5-7-21(28)19-6-3-4-8-22(19)32-2/h3-4,6,8-12,20-21H,5,7,13-16,25H2,1-2H3,(H2,26,27,30).
What are the key properties of 1-[(4-aminophenyl)methyl]-3-[4-methylsulfanyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea?
1-[(4-aminophenyl)methyl]-3-[4-methylsulfanyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea has a molecular weight of 472.68 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-3-[4-methylsulfanyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea is sourced from PubChem (CID 53259475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).