3-[2-(4-phenylmethoxyphenyl)-5-sulfanylidene-1,3,4-oxadiazin-4-yl]propanenitrile

C19H17N3O2S — CID 14953543

IUPAC3-[2-(4-phenylmethoxyphenyl)-5-sulfanylidene-1,3,4-oxadiazin-4-yl]propanenitrile
SMILESN#CCCN1N=C(c2ccc(OCc3ccccc3)cc2)OCC1=S
InChIInChI=1S/C19H17N3O2S/c20-11-4-12-22-18(25)14-24-19(21-22)16-7-9-17(10-8-16)23-13-15-5-2-1-3-6-15/h1-3,5-10H,4,12-14H2
InChIKeyZFUSPXDCIHKJKK-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.50
Rot. Bonds6

About 3-[2-(4-phenylmethoxyphenyl)-5-sulfanylidene-1,3,4-oxadiazin-4-yl]propanenitrile

3-[2-(4-phenylmethoxyphenyl)-5-sulfanylidene-1,3,4-oxadiazin-4-yl]propanenitrile (PubChem CID 14953543) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[2-(4-phenylmethoxyphenyl)-5-sulfanylidene-1,3,4-oxadiazin-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(4-phenylmethoxyphenyl)-5-sulfanylidene-1,3,4-oxadiazin-4-yl]propanenitrile
PubChem CID14953543
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name3-[2-(4-phenylmethoxyphenyl)-5-sulfanylidene-1,3,4-oxadiazin-4-yl]propanenitrile
SMILESN#CCCN1N=C(c2ccc(OCc3ccccc3)cc2)OCC1=S
InChIInChI=1S/C19H17N3O2S/c20-11-4-12-22-18(25)14-24-19(21-22)16-7-9-17(10-8-16)23-13-15-5-2-1-3-6-15/h1-3,5-10H,4,12-14H2
InChIKeyZFUSPXDCIHKJKK-UHFFFAOYSA-N
XLogP3.50
TPSA57.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-phenylmethoxyphenyl)-5-sulfanylidene-1,3,4-oxadiazin-4-yl]propanenitrile?
The IUPAC name of 3-[2-(4-phenylmethoxyphenyl)-5-sulfanylidene-1,3,4-oxadiazin-4-yl]propanenitrile (CID 14953543) is 3-[2-(4-phenylmethoxyphenyl)-5-sulfanylidene-1,3,4-oxadiazin-4-yl]propanenitrile.
What is the SMILES notation for 3-[2-(4-phenylmethoxyphenyl)-5-sulfanylidene-1,3,4-oxadiazin-4-yl]propanenitrile?
The canonical SMILES for 3-[2-(4-phenylmethoxyphenyl)-5-sulfanylidene-1,3,4-oxadiazin-4-yl]propanenitrile is N#CCCN1N=C(c2ccc(OCc3ccccc3)cc2)OCC1=S.
What is the InChIKey of 3-[2-(4-phenylmethoxyphenyl)-5-sulfanylidene-1,3,4-oxadiazin-4-yl]propanenitrile?
The InChIKey is ZFUSPXDCIHKJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c20-11-4-12-22-18(25)14-24-19(21-22)16-7-9-17(10-8-16)23-13-15-5-2-1-3-6-15/h1-3,5-10H,4,12-14H2.
What are the key properties of 3-[2-(4-phenylmethoxyphenyl)-5-sulfanylidene-1,3,4-oxadiazin-4-yl]propanenitrile?
3-[2-(4-phenylmethoxyphenyl)-5-sulfanylidene-1,3,4-oxadiazin-4-yl]propanenitrile has a molecular weight of 351.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-phenylmethoxyphenyl)-5-sulfanylidene-1,3,4-oxadiazin-4-yl]propanenitrile is sourced from PubChem (CID 14953543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).