5-[(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C11H17N3OS — CID 102576200

IUPAC5-[(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC1CCN(Cc2c[nH]c(=S)[nH]c2=O)CC1
InChIInChI=1S/C11H17N3OS/c1-8-2-4-14(5-3-8)7-9-6-12-11(16)13-10(9)15/h6,8H,2-5,7H2,1H3,(H2,12,13,15,16)
InChIKeyGSUHXLMHEJDNSD-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.66
Rot. Bonds2

About 5-[(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

5-[(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 102576200) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 5-[(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID102576200
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name5-[(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC1CCN(Cc2c[nH]c(=S)[nH]c2=O)CC1
InChIInChI=1S/C11H17N3OS/c1-8-2-4-14(5-3-8)7-9-6-12-11(16)13-10(9)15/h6,8H,2-5,7H2,1H3,(H2,12,13,15,16)
InChIKeyGSUHXLMHEJDNSD-UHFFFAOYSA-N
XLogP1.66
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 102576200) is 5-[(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is CC1CCN(Cc2c[nH]c(=S)[nH]c2=O)CC1.
What is the InChIKey of 5-[(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is GSUHXLMHEJDNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-8-2-4-14(5-3-8)7-9-6-12-11(16)13-10(9)15/h6,8H,2-5,7H2,1H3,(H2,12,13,15,16).
What are the key properties of 5-[(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 239.34 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 102576200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).