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'}

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Related Compounds

4,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 3021438
5-phenyltriazolidine-4-carbonitrile
CID 53435905
(2R,3R)-3-phenylaziridine-2-carbonitrile
CID 13181977
2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile
CID 78088885
(3R,4R)-6-(2,5-dimethylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 1240993
(3R,4R,6S)-5,5-dimethyl-2-oxo-4,6-diphenylpiperidine-3-carbonitrile
CID 138970589
2-amino-4-(2-chlorophenyl)-6-sulfanylidenepiperidine-3,5-dicarbonitrile
CID 73450753
4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 3021442
3,6-diphenyl-1,2,3,3a,4,5,6,6a-octahydropyrazolo[4,3-c]pyrazole
CID 45036955
(3S,4R)-5,5-dimethyl-2,6-dioxo-4-phenylpiperidine-3-carbonitrile
CID 7347371
(2R,3R,4R)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
CID 54650611
2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride
CID 90483158

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).