3-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)benzonitrile

C10H7N5S — CID 115279085

IUPAC3-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)benzonitrile
SMILESN#Cc1cccc(-c2nc(=S)nc(N)[nH]2)c1
InChIInChI=1S/C10H7N5S/c11-5-6-2-1-3-7(4-6)8-13-9(12)15-10(16)14-8/h1-4H,(H3,12,13,14,15,16)
InChIKeyQGGWZPCEYVJXIO-UHFFFAOYSA-N
MW229.27 g/mol
LogP1.66
Rot. Bonds1

About 3-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)benzonitrile

3-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 115279085) has the molecular formula C10H7N5S and a molecular weight of 229.27 g/mol. Its IUPAC name is 3-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)benzonitrile
PubChem CID115279085
Molecular FormulaC10H7N5S
Molecular Weight229.27 g/mol
Exact Mass229.04
IUPAC Name3-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)benzonitrile
SMILESN#Cc1cccc(-c2nc(=S)nc(N)[nH]2)c1
InChIInChI=1S/C10H7N5S/c11-5-6-2-1-3-7(4-6)8-13-9(12)15-10(16)14-8/h1-4H,(H3,12,13,14,15,16)
InChIKeyQGGWZPCEYVJXIO-UHFFFAOYSA-N
XLogP1.66
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 51.66
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 3-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)benzonitrile?
The IUPAC name of 3-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)benzonitrile (CID 115279085) is 3-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)benzonitrile.
What is the SMILES notation for 3-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)benzonitrile?
The canonical SMILES for 3-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)benzonitrile is N#Cc1cccc(-c2nc(=S)nc(N)[nH]2)c1.
What is the InChIKey of 3-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)benzonitrile?
The InChIKey is QGGWZPCEYVJXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5S/c11-5-6-2-1-3-7(4-6)8-13-9(12)15-10(16)14-8/h1-4H,(H3,12,13,14,15,16).
What are the key properties of 3-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)benzonitrile?
3-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 229.27 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 115279085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).