1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methylsulfanylphenyl)urea

C23H31N3OS — CID 6621533

IUPAC1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)NCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H31N3OS/c1-28-22-10-8-21(9-11-22)25-23(27)24-14-5-15-26-16-12-20(13-17-26)18-19-6-3-2-4-7-19/h2-4,6-11,20H,5,12-18H2,1H3,(H2,24,25,27)
InChIKeyCVJXDUOFAHRPRJ-UHFFFAOYSA-N
MW397.59 g/mol
LogP4.87
Rot. Bonds8

About 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methylsulfanylphenyl)urea

1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methylsulfanylphenyl)urea (PubChem CID 6621533) has the molecular formula C23H31N3OS and a molecular weight of 397.59 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methylsulfanylphenyl)urea
PubChem CID6621533
Molecular FormulaC23H31N3OS
Molecular Weight397.59 g/mol
Exact Mass397.22
IUPAC Name1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)NCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H31N3OS/c1-28-22-10-8-21(9-11-22)25-23(27)24-14-5-15-26-16-12-20(13-17-26)18-19-6-3-2-4-7-19/h2-4,6-11,20H,5,12-18H2,1H3,(H2,24,25,27)
InChIKeyCVJXDUOFAHRPRJ-UHFFFAOYSA-N
XLogP4.87
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methylsulfanylphenyl)urea (CID 6621533) is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methylsulfanylphenyl)urea is CSc1ccc(NC(=O)NCCCN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methylsulfanylphenyl)urea?
The InChIKey is CVJXDUOFAHRPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3OS/c1-28-22-10-8-21(9-11-22)25-23(27)24-14-5-15-26-16-12-20(13-17-26)18-19-6-3-2-4-7-19/h2-4,6-11,20H,5,12-18H2,1H3,(H2,24,25,27).
What are the key properties of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methylsulfanylphenyl)urea?
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methylsulfanylphenyl)urea has a molecular weight of 397.59 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 6621533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).