1-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidenepyrimidin-4-one

C13H21N3OS — CID 55070869

IUPAC1-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidenepyrimidin-4-one
SMILESCC1CCCCN1CCCn1ccc(=O)[nH]c1=S
InChIInChI=1S/C13H21N3OS/c1-11-5-2-3-7-15(11)8-4-9-16-10-6-12(17)14-13(16)18/h6,10-11H,2-5,7-9H2,1H3,(H,14,17,18)
InChIKeyNXANPLGHZPWVND-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.17
Rot. Bonds4

About 1-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidenepyrimidin-4-one

1-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 55070869) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID55070869
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidenepyrimidin-4-one
SMILESCC1CCCCN1CCCn1ccc(=O)[nH]c1=S
InChIInChI=1S/C13H21N3OS/c1-11-5-2-3-7-15(11)8-4-9-16-10-6-12(17)14-13(16)18/h6,10-11H,2-5,7-9H2,1H3,(H,14,17,18)
InChIKeyNXANPLGHZPWVND-UHFFFAOYSA-N
XLogP2.17
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidenepyrimidin-4-one (CID 55070869) is 1-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidenepyrimidin-4-one is CC1CCCCN1CCCn1ccc(=O)[nH]c1=S.
What is the InChIKey of 1-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is NXANPLGHZPWVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-11-5-2-3-7-15(11)8-4-9-16-10-6-12(17)14-13(16)18/h6,10-11H,2-5,7-9H2,1H3,(H,14,17,18).
What are the key properties of 1-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidenepyrimidin-4-one?
1-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 267.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 55070869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).