5,6-diphenyl-3-sulfanylidenediazinane-4-carbonitrile

C17H15N3S — CID 78294179

IUPAC5,6-diphenyl-3-sulfanylidenediazinane-4-carbonitrile
SMILESN#CC1C(=S)NNC(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C17H15N3S/c18-11-14-15(12-7-3-1-4-8-12)16(19-20-17(14)21)13-9-5-2-6-10-13/h1-10,14-16,19H,(H,20,21)
InChIKeyVJJLRYNKUGOXTC-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.09
Rot. Bonds2

About 5,6-diphenyl-3-sulfanylidenediazinane-4-carbonitrile

5,6-diphenyl-3-sulfanylidenediazinane-4-carbonitrile (PubChem CID 78294179) has the molecular formula C17H15N3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 5,6-diphenyl-3-sulfanylidenediazinane-4-carbonitrile.

Molecular Properties

Compound Name5,6-diphenyl-3-sulfanylidenediazinane-4-carbonitrile
PubChem CID78294179
Molecular FormulaC17H15N3S
Molecular Weight293.39 g/mol
Exact Mass293.10
IUPAC Name5,6-diphenyl-3-sulfanylidenediazinane-4-carbonitrile
SMILESN#CC1C(=S)NNC(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C17H15N3S/c18-11-14-15(12-7-3-1-4-8-12)16(19-20-17(14)21)13-9-5-2-6-10-13/h1-10,14-16,19H,(H,20,21)
InChIKeyVJJLRYNKUGOXTC-UHFFFAOYSA-N
XLogP3.09
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,6-diphenyl-3-sulfanylidenediazinane-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-diphenyl-3-sulfanylidenediazinane-4-carbonitrile?
The IUPAC name of 5,6-diphenyl-3-sulfanylidenediazinane-4-carbonitrile (CID 78294179) is 5,6-diphenyl-3-sulfanylidenediazinane-4-carbonitrile.
What is the SMILES notation for 5,6-diphenyl-3-sulfanylidenediazinane-4-carbonitrile?
The canonical SMILES for 5,6-diphenyl-3-sulfanylidenediazinane-4-carbonitrile is N#CC1C(=S)NNC(c2ccccc2)C1c1ccccc1.
What is the InChIKey of 5,6-diphenyl-3-sulfanylidenediazinane-4-carbonitrile?
The InChIKey is VJJLRYNKUGOXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S/c18-11-14-15(12-7-3-1-4-8-12)16(19-20-17(14)21)13-9-5-2-6-10-13/h1-10,14-16,19H,(H,20,21).
What are the key properties of 5,6-diphenyl-3-sulfanylidenediazinane-4-carbonitrile?
5,6-diphenyl-3-sulfanylidenediazinane-4-carbonitrile has a molecular weight of 293.39 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diphenyl-3-sulfanylidenediazinane-4-carbonitrile is sourced from PubChem (CID 78294179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).