4-amino-6-(2,2-dimethylpropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

C8H14N4OS — CID 13424982

IUPAC4-amino-6-(2,2-dimethylpropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(C)Cc1n[nH]c(=S)n(N)c1=O
InChIInChI=1S/C8H14N4OS/c1-8(2,3)4-5-6(13)12(9)7(14)11-10-5/h4,9H2,1-3H3,(H,11,14)
InChIKeyLBODBNDSRQTECT-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.60
Rot. Bonds1

About 4-amino-6-(2,2-dimethylpropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-amino-6-(2,2-dimethylpropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 13424982) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-amino-6-(2,2-dimethylpropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-(2,2-dimethylpropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID13424982
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name4-amino-6-(2,2-dimethylpropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(C)Cc1n[nH]c(=S)n(N)c1=O
InChIInChI=1S/C8H14N4OS/c1-8(2,3)4-5-6(13)12(9)7(14)11-10-5/h4,9H2,1-3H3,(H,11,14)
InChIKeyLBODBNDSRQTECT-UHFFFAOYSA-N
XLogP0.60
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-amino-6-(2,2-dimethylpropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-(2,2-dimethylpropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 13424982) is 4-amino-6-(2,2-dimethylpropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-(2,2-dimethylpropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-(2,2-dimethylpropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is CC(C)(C)Cc1n[nH]c(=S)n(N)c1=O.
What is the InChIKey of 4-amino-6-(2,2-dimethylpropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is LBODBNDSRQTECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-8(2,3)4-5-6(13)12(9)7(14)11-10-5/h4,9H2,1-3H3,(H,11,14).
What are the key properties of 4-amino-6-(2,2-dimethylpropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-amino-6-(2,2-dimethylpropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 214.29 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(2,2-dimethylpropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 13424982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).