4-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one

C9H16N4OS — CID 62898027

IUPAC4-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCN1CCCCC1Cn1c(=O)[nH][nH]c1=S
InChIInChI=1S/C9H16N4OS/c1-12-5-3-2-4-7(12)6-13-8(14)10-11-9(13)15/h7H,2-6H2,1H3,(H,10,14)(H,11,15)
InChIKeyWXGUKYCHNCFTKD-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.72
Rot. Bonds2

About 4-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one

4-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62898027) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62898027
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name4-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCN1CCCCC1Cn1c(=O)[nH][nH]c1=S
InChIInChI=1S/C9H16N4OS/c1-12-5-3-2-4-7(12)6-13-8(14)10-11-9(13)15/h7H,2-6H2,1H3,(H,10,14)(H,11,15)
InChIKeyWXGUKYCHNCFTKD-UHFFFAOYSA-N
XLogP0.72
TPSA56.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.72
H-Bond Donors ≤ 52
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 4-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62898027) is 4-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is CN1CCCCC1Cn1c(=O)[nH][nH]c1=S.
What is the InChIKey of 4-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is WXGUKYCHNCFTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-12-5-3-2-4-7(12)6-13-8(14)10-11-9(13)15/h7H,2-6H2,1H3,(H,10,14)(H,11,15).
What are the key properties of 4-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 228.32 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62898027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).