2-sulfanylidene-1-(2,4,4-trimethylpentan-2-yl)pyrimidin-4-one

C12H20N2OS — CID 62402385

IUPAC2-sulfanylidene-1-(2,4,4-trimethylpentan-2-yl)pyrimidin-4-one
SMILESCC(C)(C)CC(C)(C)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C12H20N2OS/c1-11(2,3)8-12(4,5)14-7-6-9(15)13-10(14)16/h6-7H,8H2,1-5H3,(H,13,15,16)
InChIKeyPZNBJIKASKZFRV-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.08
Rot. Bonds2

About 2-sulfanylidene-1-(2,4,4-trimethylpentan-2-yl)pyrimidin-4-one

2-sulfanylidene-1-(2,4,4-trimethylpentan-2-yl)pyrimidin-4-one (PubChem CID 62402385) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-sulfanylidene-1-(2,4,4-trimethylpentan-2-yl)pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-1-(2,4,4-trimethylpentan-2-yl)pyrimidin-4-one
PubChem CID62402385
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name2-sulfanylidene-1-(2,4,4-trimethylpentan-2-yl)pyrimidin-4-one
SMILESCC(C)(C)CC(C)(C)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C12H20N2OS/c1-11(2,3)8-12(4,5)14-7-6-9(15)13-10(14)16/h6-7H,8H2,1-5H3,(H,13,15,16)
InChIKeyPZNBJIKASKZFRV-UHFFFAOYSA-N
XLogP3.08
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-sulfanylidene-1-(2,4,4-trimethylpentan-2-yl)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 2-sulfanylidene-1-(2,4,4-trimethylpentan-2-yl)pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-1-(2,4,4-trimethylpentan-2-yl)pyrimidin-4-one (CID 62402385) is 2-sulfanylidene-1-(2,4,4-trimethylpentan-2-yl)pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-1-(2,4,4-trimethylpentan-2-yl)pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-1-(2,4,4-trimethylpentan-2-yl)pyrimidin-4-one is CC(C)(C)CC(C)(C)n1ccc(=O)[nH]c1=S.
What is the InChIKey of 2-sulfanylidene-1-(2,4,4-trimethylpentan-2-yl)pyrimidin-4-one?
The InChIKey is PZNBJIKASKZFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-11(2,3)8-12(4,5)14-7-6-9(15)13-10(14)16/h6-7H,8H2,1-5H3,(H,13,15,16).
What are the key properties of 2-sulfanylidene-1-(2,4,4-trimethylpentan-2-yl)pyrimidin-4-one?
2-sulfanylidene-1-(2,4,4-trimethylpentan-2-yl)pyrimidin-4-one has a molecular weight of 240.37 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1-(2,4,4-trimethylpentan-2-yl)pyrimidin-4-one is sourced from PubChem (CID 62402385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).