6-tert-butyl-3-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C9H14N2OS — CID 23171277

IUPAC6-tert-butyl-3-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCn1c(=O)cc(C(C)(C)C)[nH]c1=S
InChIInChI=1S/C9H14N2OS/c1-9(2,3)6-5-7(12)11(4)8(13)10-6/h5H,1-4H3,(H,10,13)
InChIKeyOLICJBXLYSTDLK-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.74
Rot. Bonds

About 6-tert-butyl-3-methyl-2-sulfanylidene-1H-pyrimidin-4-one

6-tert-butyl-3-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 23171277) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 6-tert-butyl-3-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-tert-butyl-3-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID23171277
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name6-tert-butyl-3-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCn1c(=O)cc(C(C)(C)C)[nH]c1=S
InChIInChI=1S/C9H14N2OS/c1-9(2,3)6-5-7(12)11(4)8(13)10-6/h5H,1-4H3,(H,10,13)
InChIKeyOLICJBXLYSTDLK-UHFFFAOYSA-N
XLogP1.74
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-3-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 6-tert-butyl-3-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-tert-butyl-3-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 23171277) is 6-tert-butyl-3-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-tert-butyl-3-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-tert-butyl-3-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cn1c(=O)cc(C(C)(C)C)[nH]c1=S.
What is the InChIKey of 6-tert-butyl-3-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is OLICJBXLYSTDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-9(2,3)6-5-7(12)11(4)8(13)10-6/h5H,1-4H3,(H,10,13).
What are the key properties of 6-tert-butyl-3-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
6-tert-butyl-3-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 198.29 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 23171277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).