6-amino-1-benzyl-3-methyl-5-nitroso-2-sulfanylidenepyrimidin-4-one

C12H12N4O2S — CID 24747160

IUPAC6-amino-1-benzyl-3-methyl-5-nitroso-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(=O)c(N=O)c(N)n(Cc2ccccc2)c1=S
InChIInChI=1S/C12H12N4O2S/c1-15-11(17)9(14-18)10(13)16(12(15)19)7-8-5-3-2-4-6-8/h2-6H,7,13H2,1H3
InChIKeyZCKATWNSEQZGOI-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.94
Rot. Bonds3

About 6-amino-1-benzyl-3-methyl-5-nitroso-2-sulfanylidenepyrimidin-4-one

6-amino-1-benzyl-3-methyl-5-nitroso-2-sulfanylidenepyrimidin-4-one (PubChem CID 24747160) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 6-amino-1-benzyl-3-methyl-5-nitroso-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-benzyl-3-methyl-5-nitroso-2-sulfanylidenepyrimidin-4-one
PubChem CID24747160
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name6-amino-1-benzyl-3-methyl-5-nitroso-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(=O)c(N=O)c(N)n(Cc2ccccc2)c1=S
InChIInChI=1S/C12H12N4O2S/c1-15-11(17)9(14-18)10(13)16(12(15)19)7-8-5-3-2-4-6-8/h2-6H,7,13H2,1H3
InChIKeyZCKATWNSEQZGOI-UHFFFAOYSA-N
XLogP1.94
TPSA82.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-amino-1-benzyl-3-methyl-5-nitroso-2-sulfanylidenepyrimidin-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-amino-1-benzyl-3-methyl-5-nitroso-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-amino-1-benzyl-3-methyl-5-nitroso-2-sulfanylidenepyrimidin-4-one (CID 24747160) is 6-amino-1-benzyl-3-methyl-5-nitroso-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-amino-1-benzyl-3-methyl-5-nitroso-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-amino-1-benzyl-3-methyl-5-nitroso-2-sulfanylidenepyrimidin-4-one is Cn1c(=O)c(N=O)c(N)n(Cc2ccccc2)c1=S.
What is the InChIKey of 6-amino-1-benzyl-3-methyl-5-nitroso-2-sulfanylidenepyrimidin-4-one?
The InChIKey is ZCKATWNSEQZGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-15-11(17)9(14-18)10(13)16(12(15)19)7-8-5-3-2-4-6-8/h2-6H,7,13H2,1H3.
What are the key properties of 6-amino-1-benzyl-3-methyl-5-nitroso-2-sulfanylidenepyrimidin-4-one?
6-amino-1-benzyl-3-methyl-5-nitroso-2-sulfanylidenepyrimidin-4-one has a molecular weight of 276.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-3-methyl-5-nitroso-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 24747160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).