5-(piperidin-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C10H15N3OS — CID 3034490

IUPAC5-(piperidin-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1CN1CCCCC1
InChIInChI=1S/C10H15N3OS/c14-9-8(6-11-10(15)12-9)7-13-4-2-1-3-5-13/h6H,1-5,7H2,(H2,11,12,14,15)
InChIKeyHVNGXJJCRHNOQC-UHFFFAOYSA-N
MW225.32 g/mol
LogP1.42
Rot. Bonds2

About 5-(piperidin-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

5-(piperidin-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3034490) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 5-(piperidin-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-(piperidin-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3034490
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name5-(piperidin-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1CN1CCCCC1
InChIInChI=1S/C10H15N3OS/c14-9-8(6-11-10(15)12-9)7-13-4-2-1-3-5-13/h6H,1-5,7H2,(H2,11,12,14,15)
InChIKeyHVNGXJJCRHNOQC-UHFFFAOYSA-N
XLogP1.42
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-(piperidin-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-(piperidin-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 3034490) is 5-(piperidin-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-(piperidin-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-(piperidin-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]cc1CN1CCCCC1.
What is the InChIKey of 5-(piperidin-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is HVNGXJJCRHNOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c14-9-8(6-11-10(15)12-9)7-13-4-2-1-3-5-13/h6H,1-5,7H2,(H2,11,12,14,15).
What are the key properties of 5-(piperidin-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
5-(piperidin-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 225.32 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(piperidin-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3034490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).