4,5-diamino-2-methylsulfanylbenzonitrile

C8H9N3S — CID 134459844

IUPAC4,5-diamino-2-methylsulfanylbenzonitrile
SMILESCSc1cc(N)c(N)cc1C#N
InChIInChI=1S/C8H9N3S/c1-12-8-3-7(11)6(10)2-5(8)4-9/h2-3H,10-11H2,1H3
InChIKeyAKMOQAYAIWHKCH-UHFFFAOYSA-N
MW179.25 g/mol
LogP1.44
Rot. Bonds1

About 4,5-diamino-2-methylsulfanylbenzonitrile

4,5-diamino-2-methylsulfanylbenzonitrile (PubChem CID 134459844) has the molecular formula C8H9N3S and a molecular weight of 179.25 g/mol. Its IUPAC name is 4,5-diamino-2-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name4,5-diamino-2-methylsulfanylbenzonitrile
PubChem CID134459844
Molecular FormulaC8H9N3S
Molecular Weight179.25 g/mol
Exact Mass179.05
IUPAC Name4,5-diamino-2-methylsulfanylbenzonitrile
SMILESCSc1cc(N)c(N)cc1C#N
InChIInChI=1S/C8H9N3S/c1-12-8-3-7(11)6(10)2-5(8)4-9/h2-3H,10-11H2,1H3
InChIKeyAKMOQAYAIWHKCH-UHFFFAOYSA-N
XLogP1.44
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 51.44
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-methylsulfanylbenzonitrile?
The IUPAC name of 4,5-diamino-2-methylsulfanylbenzonitrile (CID 134459844) is 4,5-diamino-2-methylsulfanylbenzonitrile.
What is the SMILES notation for 4,5-diamino-2-methylsulfanylbenzonitrile?
The canonical SMILES for 4,5-diamino-2-methylsulfanylbenzonitrile is CSc1cc(N)c(N)cc1C#N.
What is the InChIKey of 4,5-diamino-2-methylsulfanylbenzonitrile?
The InChIKey is AKMOQAYAIWHKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S/c1-12-8-3-7(11)6(10)2-5(8)4-9/h2-3H,10-11H2,1H3.
What are the key properties of 4,5-diamino-2-methylsulfanylbenzonitrile?
4,5-diamino-2-methylsulfanylbenzonitrile has a molecular weight of 179.25 g/mol, XLogP of 1.44, 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-methylsulfanylbenzonitrile is sourced from PubChem (CID 134459844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).