4,5-diamino-2-methylsulfinylbenzonitrile

C8H9N3OS — CID 146660165

IUPAC4,5-diamino-2-methylsulfinylbenzonitrile
SMILESCS(=O)c1cc(N)c(N)cc1C#N
InChIInChI=1S/C8H9N3OS/c1-13(12)8-3-7(11)6(10)2-5(8)4-9/h2-3H,10-11H2,1H3
InChIKeyVOSAZMCOOZEKBE-UHFFFAOYSA-N
MW195.25 g/mol
LogP0.46
Rot. Bonds1

About 4,5-diamino-2-methylsulfinylbenzonitrile

4,5-diamino-2-methylsulfinylbenzonitrile (PubChem CID 146660165) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 4,5-diamino-2-methylsulfinylbenzonitrile.

Molecular Properties

Compound Name4,5-diamino-2-methylsulfinylbenzonitrile
PubChem CID146660165
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name4,5-diamino-2-methylsulfinylbenzonitrile
SMILESCS(=O)c1cc(N)c(N)cc1C#N
InChIInChI=1S/C8H9N3OS/c1-13(12)8-3-7(11)6(10)2-5(8)4-9/h2-3H,10-11H2,1H3
InChIKeyVOSAZMCOOZEKBE-UHFFFAOYSA-N
XLogP0.46
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-2-methylsulfinylbenzonitrile?
The IUPAC name of 4,5-diamino-2-methylsulfinylbenzonitrile (CID 146660165) is 4,5-diamino-2-methylsulfinylbenzonitrile.
What is the SMILES notation for 4,5-diamino-2-methylsulfinylbenzonitrile?
The canonical SMILES for 4,5-diamino-2-methylsulfinylbenzonitrile is CS(=O)c1cc(N)c(N)cc1C#N.
What is the InChIKey of 4,5-diamino-2-methylsulfinylbenzonitrile?
The InChIKey is VOSAZMCOOZEKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c1-13(12)8-3-7(11)6(10)2-5(8)4-9/h2-3H,10-11H2,1H3.
What are the key properties of 4,5-diamino-2-methylsulfinylbenzonitrile?
4,5-diamino-2-methylsulfinylbenzonitrile has a molecular weight of 195.25 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-2-methylsulfinylbenzonitrile is sourced from PubChem (CID 146660165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).