1-(2-methyl-2-methylsulfanylpropyl)-3-(1-methylpiperidin-4-yl)urea

C12H25N3OS — CID 71985730

IUPAC1-(2-methyl-2-methylsulfanylpropyl)-3-(1-methylpiperidin-4-yl)urea
SMILESCSC(C)(C)CNC(=O)NC1CCN(C)CC1
InChIInChI=1S/C12H25N3OS/c1-12(2,17-4)9-13-11(16)14-10-5-7-15(3)8-6-10/h10H,5-9H2,1-4H3,(H2,13,14,16)
InChIKeyDPEABLIESFFCSX-UHFFFAOYSA-N
MW259.42 g/mol
LogP1.52
Rot. Bonds4

About 1-(2-methyl-2-methylsulfanylpropyl)-3-(1-methylpiperidin-4-yl)urea

1-(2-methyl-2-methylsulfanylpropyl)-3-(1-methylpiperidin-4-yl)urea (PubChem CID 71985730) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is 1-(2-methyl-2-methylsulfanylpropyl)-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(2-methyl-2-methylsulfanylpropyl)-3-(1-methylpiperidin-4-yl)urea
PubChem CID71985730
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC Name1-(2-methyl-2-methylsulfanylpropyl)-3-(1-methylpiperidin-4-yl)urea
SMILESCSC(C)(C)CNC(=O)NC1CCN(C)CC1
InChIInChI=1S/C12H25N3OS/c1-12(2,17-4)9-13-11(16)14-10-5-7-15(3)8-6-10/h10H,5-9H2,1-4H3,(H2,13,14,16)
InChIKeyDPEABLIESFFCSX-UHFFFAOYSA-N
XLogP1.52
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-methylsulfanylpropyl)-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-(2-methyl-2-methylsulfanylpropyl)-3-(1-methylpiperidin-4-yl)urea (CID 71985730) is 1-(2-methyl-2-methylsulfanylpropyl)-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(2-methyl-2-methylsulfanylpropyl)-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-(2-methyl-2-methylsulfanylpropyl)-3-(1-methylpiperidin-4-yl)urea is CSC(C)(C)CNC(=O)NC1CCN(C)CC1.
What is the InChIKey of 1-(2-methyl-2-methylsulfanylpropyl)-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is DPEABLIESFFCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-12(2,17-4)9-13-11(16)14-10-5-7-15(3)8-6-10/h10H,5-9H2,1-4H3,(H2,13,14,16).
What are the key properties of 1-(2-methyl-2-methylsulfanylpropyl)-3-(1-methylpiperidin-4-yl)urea?
1-(2-methyl-2-methylsulfanylpropyl)-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 259.42 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-methylsulfanylpropyl)-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 71985730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).