1-[[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]amino]propan-2-one

C6H8N4OS2 — CID 100915183

IUPAC1-[[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]amino]propan-2-one
SMILESCC(=O)CNc1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C6H8N4OS2/c1-3(11)2-7-4-8-5(12)10-6(13)9-4/h2H2,1H3,(H3,7,8,9,10,12,13)
InChIKeyFYBMUWQTGUSDMD-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.20
Rot. Bonds3

About 1-[[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]amino]propan-2-one

1-[[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]amino]propan-2-one (PubChem CID 100915183) has the molecular formula C6H8N4OS2 and a molecular weight of 216.29 g/mol. Its IUPAC name is 1-[[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]amino]propan-2-one.

Molecular Properties

Compound Name1-[[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]amino]propan-2-one
PubChem CID100915183
Molecular FormulaC6H8N4OS2
Molecular Weight216.29 g/mol
Exact Mass216.01
IUPAC Name1-[[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]amino]propan-2-one
SMILESCC(=O)CNc1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C6H8N4OS2/c1-3(11)2-7-4-8-5(12)10-6(13)9-4/h2H2,1H3,(H3,7,8,9,10,12,13)
InChIKeyFYBMUWQTGUSDMD-UHFFFAOYSA-N
XLogP1.20
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.20
H-Bond Donors ≤ 53
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 1-[[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]amino]propan-2-one?
The IUPAC name of 1-[[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]amino]propan-2-one (CID 100915183) is 1-[[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]amino]propan-2-one.
What is the SMILES notation for 1-[[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]amino]propan-2-one?
The canonical SMILES for 1-[[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]amino]propan-2-one is CC(=O)CNc1nc(=S)[nH]c(=S)[nH]1.
What is the InChIKey of 1-[[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]amino]propan-2-one?
The InChIKey is FYBMUWQTGUSDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4OS2/c1-3(11)2-7-4-8-5(12)10-6(13)9-4/h2H2,1H3,(H3,7,8,9,10,12,13).
What are the key properties of 1-[[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]amino]propan-2-one?
1-[[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]amino]propan-2-one has a molecular weight of 216.29 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]amino]propan-2-one is sourced from PubChem (CID 100915183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).