6-tert-butyl-4-methyl-3-sulfanylidene-1,2,4-triazinan-5-one

C8H15N3OS — CID 13377186

IUPAC6-tert-butyl-4-methyl-3-sulfanylidene-1,2,4-triazinan-5-one
SMILESCN1C(=O)C(C(C)(C)C)NNC1=S
InChIInChI=1S/C8H15N3OS/c1-8(2,3)5-6(12)11(4)7(13)10-9-5/h5,9H,1-4H3,(H,10,13)
InChIKeyXBCLYADCTVICBQ-UHFFFAOYSA-N
MW201.29 g/mol
LogP0.25
Rot. Bonds

About 6-tert-butyl-4-methyl-3-sulfanylidene-1,2,4-triazinan-5-one

6-tert-butyl-4-methyl-3-sulfanylidene-1,2,4-triazinan-5-one (PubChem CID 13377186) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 6-tert-butyl-4-methyl-3-sulfanylidene-1,2,4-triazinan-5-one.

Molecular Properties

Compound Name6-tert-butyl-4-methyl-3-sulfanylidene-1,2,4-triazinan-5-one
PubChem CID13377186
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name6-tert-butyl-4-methyl-3-sulfanylidene-1,2,4-triazinan-5-one
SMILESCN1C(=O)C(C(C)(C)C)NNC1=S
InChIInChI=1S/C8H15N3OS/c1-8(2,3)5-6(12)11(4)7(13)10-9-5/h5,9H,1-4H3,(H,10,13)
InChIKeyXBCLYADCTVICBQ-UHFFFAOYSA-N
XLogP0.25
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-tert-butyl-4-methyl-3-sulfanylidene-1,2,4-triazinan-5-one?
The IUPAC name of 6-tert-butyl-4-methyl-3-sulfanylidene-1,2,4-triazinan-5-one (CID 13377186) is 6-tert-butyl-4-methyl-3-sulfanylidene-1,2,4-triazinan-5-one.
What is the SMILES notation for 6-tert-butyl-4-methyl-3-sulfanylidene-1,2,4-triazinan-5-one?
The canonical SMILES for 6-tert-butyl-4-methyl-3-sulfanylidene-1,2,4-triazinan-5-one is CN1C(=O)C(C(C)(C)C)NNC1=S.
What is the InChIKey of 6-tert-butyl-4-methyl-3-sulfanylidene-1,2,4-triazinan-5-one?
The InChIKey is XBCLYADCTVICBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-8(2,3)5-6(12)11(4)7(13)10-9-5/h5,9H,1-4H3,(H,10,13).
What are the key properties of 6-tert-butyl-4-methyl-3-sulfanylidene-1,2,4-triazinan-5-one?
6-tert-butyl-4-methyl-3-sulfanylidene-1,2,4-triazinan-5-one has a molecular weight of 201.29 g/mol, XLogP of 0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-methyl-3-sulfanylidene-1,2,4-triazinan-5-one is sourced from PubChem (CID 13377186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).