3-(5,6-diamino-4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile

C11H9N5OS — CID 86636059

IUPAC3-(5,6-diamino-4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile
SMILESN#Cc1cccc(-n2c(N)c(N)c(=O)[nH]c2=S)c1
InChIInChI=1S/C11H9N5OS/c12-5-6-2-1-3-7(4-6)16-9(14)8(13)10(17)15-11(16)18/h1-4H,13-14H2,(H,15,17,18)
InChIKeyBLGWZGQJYKELJH-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.93
Rot. Bonds1

About 3-(5,6-diamino-4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile

3-(5,6-diamino-4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile (PubChem CID 86636059) has the molecular formula C11H9N5OS and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-(5,6-diamino-4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(5,6-diamino-4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile
PubChem CID86636059
Molecular FormulaC11H9N5OS
Molecular Weight259.29 g/mol
Exact Mass259.05
IUPAC Name3-(5,6-diamino-4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile
SMILESN#Cc1cccc(-n2c(N)c(N)c(=O)[nH]c2=S)c1
InChIInChI=1S/C11H9N5OS/c12-5-6-2-1-3-7(4-6)16-9(14)8(13)10(17)15-11(16)18/h1-4H,13-14H2,(H,15,17,18)
InChIKeyBLGWZGQJYKELJH-UHFFFAOYSA-N
XLogP0.93
TPSA113.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(5,6-diamino-4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile?
The IUPAC name of 3-(5,6-diamino-4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile (CID 86636059) is 3-(5,6-diamino-4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile.
What is the SMILES notation for 3-(5,6-diamino-4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile?
The canonical SMILES for 3-(5,6-diamino-4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile is N#Cc1cccc(-n2c(N)c(N)c(=O)[nH]c2=S)c1.
What is the InChIKey of 3-(5,6-diamino-4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile?
The InChIKey is BLGWZGQJYKELJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5OS/c12-5-6-2-1-3-7(4-6)16-9(14)8(13)10(17)15-11(16)18/h1-4H,13-14H2,(H,15,17,18).
What are the key properties of 3-(5,6-diamino-4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile?
3-(5,6-diamino-4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile has a molecular weight of 259.29 g/mol, XLogP of 0.93, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-diamino-4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile is sourced from PubChem (CID 86636059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).