5-methyl-3-phenyl-2-sulfanylidene-1,3-diazinan-4-one

C11H12N2OS — CID 3904056

IUPAC5-methyl-3-phenyl-2-sulfanylidene-1,3-diazinan-4-one
SMILESCC1CNC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C11H12N2OS/c1-8-7-12-11(15)13(10(8)14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)
InChIKeyLXFKAXBKHXLTSM-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.54
Rot. Bonds1

About 5-methyl-3-phenyl-2-sulfanylidene-1,3-diazinan-4-one

5-methyl-3-phenyl-2-sulfanylidene-1,3-diazinan-4-one (PubChem CID 3904056) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 5-methyl-3-phenyl-2-sulfanylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-methyl-3-phenyl-2-sulfanylidene-1,3-diazinan-4-one
PubChem CID3904056
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name5-methyl-3-phenyl-2-sulfanylidene-1,3-diazinan-4-one
SMILESCC1CNC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C11H12N2OS/c1-8-7-12-11(15)13(10(8)14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)
InChIKeyLXFKAXBKHXLTSM-UHFFFAOYSA-N
XLogP1.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-methyl-3-phenyl-2-sulfanylidene-1,3-diazinan-4-one?
The IUPAC name of 5-methyl-3-phenyl-2-sulfanylidene-1,3-diazinan-4-one (CID 3904056) is 5-methyl-3-phenyl-2-sulfanylidene-1,3-diazinan-4-one.
What is the SMILES notation for 5-methyl-3-phenyl-2-sulfanylidene-1,3-diazinan-4-one?
The canonical SMILES for 5-methyl-3-phenyl-2-sulfanylidene-1,3-diazinan-4-one is CC1CNC(=S)N(c2ccccc2)C1=O.
What is the InChIKey of 5-methyl-3-phenyl-2-sulfanylidene-1,3-diazinan-4-one?
The InChIKey is LXFKAXBKHXLTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-8-7-12-11(15)13(10(8)14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15).
What are the key properties of 5-methyl-3-phenyl-2-sulfanylidene-1,3-diazinan-4-one?
5-methyl-3-phenyl-2-sulfanylidene-1,3-diazinan-4-one has a molecular weight of 220.30 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-phenyl-2-sulfanylidene-1,3-diazinan-4-one is sourced from PubChem (CID 3904056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).