1-benzyl-3-(3-methylsulfanylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea

C25H35N3OS — CID 126711495

IUPAC1-benzyl-3-(3-methylsulfanylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(SC)c2)CC1
InChIInChI=1S/C25H35N3OS/c1-4-9-20(2)27-16-14-23(15-17-27)28(19-21-10-6-5-7-11-21)25(29)26-22-12-8-13-24(18-22)30-3/h5-8,10-13,18,20,23H,4,9,14-17,19H2,1-3H3,(H,26,29)
InChIKeyMDSPRMHLSJBHEV-UHFFFAOYSA-N
MW425.64 g/mol
LogP6.10
Rot. Bonds8

About 1-benzyl-3-(3-methylsulfanylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea

1-benzyl-3-(3-methylsulfanylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711495) has the molecular formula C25H35N3OS and a molecular weight of 425.64 g/mol. Its IUPAC name is 1-benzyl-3-(3-methylsulfanylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(3-methylsulfanylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711495
Molecular FormulaC25H35N3OS
Molecular Weight425.64 g/mol
Exact Mass425.25
IUPAC Name1-benzyl-3-(3-methylsulfanylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(SC)c2)CC1
InChIInChI=1S/C25H35N3OS/c1-4-9-20(2)27-16-14-23(15-17-27)28(19-21-10-6-5-7-11-21)25(29)26-22-12-8-13-24(18-22)30-3/h5-8,10-13,18,20,23H,4,9,14-17,19H2,1-3H3,(H,26,29)
InChIKeyMDSPRMHLSJBHEV-UHFFFAOYSA-N
XLogP6.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methylsulfanylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-(3-methylsulfanylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711495) is 1-benzyl-3-(3-methylsulfanylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-(3-methylsulfanylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-(3-methylsulfanylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(SC)c2)CC1.
What is the InChIKey of 1-benzyl-3-(3-methylsulfanylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is MDSPRMHLSJBHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3OS/c1-4-9-20(2)27-16-14-23(15-17-27)28(19-21-10-6-5-7-11-21)25(29)26-22-12-8-13-24(18-22)30-3/h5-8,10-13,18,20,23H,4,9,14-17,19H2,1-3H3,(H,26,29).
What are the key properties of 1-benzyl-3-(3-methylsulfanylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-(3-methylsulfanylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 425.64 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methylsulfanylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).