4,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile

C18H14N2S — CID 3021438

IUPAC4,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile
SMILESN#CC1C(=S)NC(c2ccccc2)=CC1c1ccccc1
InChIInChI=1S/C18H14N2S/c19-12-16-15(13-7-3-1-4-8-13)11-17(20-18(16)21)14-9-5-2-6-10-14/h1-11,15-16H,(H,20,21)
InChIKeyPFTGVVPSSNIBAX-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.88
Rot. Bonds2

About 4,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile

4,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile (PubChem CID 3021438) has the molecular formula C18H14N2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 4,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile
PubChem CID3021438
Molecular FormulaC18H14N2S
Molecular Weight290.39 g/mol
Exact Mass290.09
IUPAC Name4,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile
SMILESN#CC1C(=S)NC(c2ccccc2)=CC1c1ccccc1
InChIInChI=1S/C18H14N2S/c19-12-16-15(13-7-3-1-4-8-13)11-17(20-18(16)21)14-9-5-2-6-10-14/h1-11,15-16H,(H,20,21)
InChIKeyPFTGVVPSSNIBAX-UHFFFAOYSA-N
XLogP3.88
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_cyano_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile?
The IUPAC name of 4,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile (CID 3021438) is 4,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile is N#CC1C(=S)NC(c2ccccc2)=CC1c1ccccc1.
What is the InChIKey of 4,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile?
The InChIKey is PFTGVVPSSNIBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2S/c19-12-16-15(13-7-3-1-4-8-13)11-17(20-18(16)21)14-9-5-2-6-10-14/h1-11,15-16H,(H,20,21).
What are the key properties of 4,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile?
4,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile has a molecular weight of 290.39 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 3021438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).