1-(1-benzylpiperidin-4-yl)-3-(4-methylsulfanylphenyl)urea

C20H25N3OS — CID 10594382

IUPAC1-(1-benzylpiperidin-4-yl)-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H25N3OS/c1-25-19-9-7-17(8-10-19)21-20(24)22-18-11-13-23(14-12-18)15-16-5-3-2-4-6-16/h2-10,18H,11-15H2,1H3,(H2,21,22,24)
InChIKeyDRIFMTMQZABPAS-UHFFFAOYSA-N
MW355.51 g/mol
LogP4.19
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-3-(4-methylsulfanylphenyl)urea

1-(1-benzylpiperidin-4-yl)-3-(4-methylsulfanylphenyl)urea (PubChem CID 10594382) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(4-methylsulfanylphenyl)urea
PubChem CID10594382
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H25N3OS/c1-25-19-9-7-17(8-10-19)21-20(24)22-18-11-13-23(14-12-18)15-16-5-3-2-4-6-16/h2-10,18H,11-15H2,1H3,(H2,21,22,24)
InChIKeyDRIFMTMQZABPAS-UHFFFAOYSA-N
XLogP4.19
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(4-methylsulfanylphenyl)urea (CID 10594382) is 1-(1-benzylpiperidin-4-yl)-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(4-methylsulfanylphenyl)urea is CSc1ccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(4-methylsulfanylphenyl)urea?
The InChIKey is DRIFMTMQZABPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-25-19-9-7-17(8-10-19)21-20(24)22-18-11-13-23(14-12-18)15-16-5-3-2-4-6-16/h2-10,18H,11-15H2,1H3,(H2,21,22,24).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(4-methylsulfanylphenyl)urea?
1-(1-benzylpiperidin-4-yl)-3-(4-methylsulfanylphenyl)urea has a molecular weight of 355.51 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 10594382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).