1-methyl-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one

C14H22N6O2S2 — CID 158335424

IUPAC1-methyl-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCNCc1cn(C)c(=S)[nH]c1=O.CNCc1cn(C)c(=S)[nH]c1=O
InChIInChI=1S/2C7H11N3OS/c2*1-8-3-5-4-10(2)7(12)9-6(5)11/h2*4,8H,3H2,1-2H3,(H,9,11,12)
InChIKeyGQNDJAIZVAXLBV-UHFFFAOYSA-N
MW370.50 g/mol
LogP0.32
Rot. Bonds4

About 1-methyl-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one

1-methyl-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 158335424) has the molecular formula C14H22N6O2S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-methyl-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID158335424
Molecular FormulaC14H22N6O2S2
Molecular Weight370.50 g/mol
Exact Mass370.12
IUPAC Name1-methyl-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCNCc1cn(C)c(=S)[nH]c1=O.CNCc1cn(C)c(=S)[nH]c1=O
InChIInChI=1S/2C7H11N3OS/c2*1-8-3-5-4-10(2)7(12)9-6(5)11/h2*4,8H,3H2,1-2H3,(H,9,11,12)
InChIKeyGQNDJAIZVAXLBV-UHFFFAOYSA-N
XLogP0.32
TPSA99.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 1-methyl-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-methyl-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 158335424) is 1-methyl-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-methyl-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-methyl-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one is CNCc1cn(C)c(=S)[nH]c1=O.CNCc1cn(C)c(=S)[nH]c1=O.
What is the InChIKey of 1-methyl-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is GQNDJAIZVAXLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H11N3OS/c2*1-8-3-5-4-10(2)7(12)9-6(5)11/h2*4,8H,3H2,1-2H3,(H,9,11,12).
What are the key properties of 1-methyl-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one?
1-methyl-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 370.50 g/mol, XLogP of 0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 158335424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).