3-[5-[4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile

C19H17N3O2S — CID 14953525

IUPAC3-[5-[4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile
SMILESCc1cccc(COc2ccc(-c3nn(CCC#N)c(=S)o3)cc2)c1
InChIInChI=1S/C19H17N3O2S/c1-14-4-2-5-15(12-14)13-23-17-8-6-16(7-9-17)18-21-22(11-3-10-20)19(25)24-18/h2,4-9,12H,3,11,13H2,1H3
InChIKeyXDHLNNDKPCPLDX-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.67
Rot. Bonds6

About 3-[5-[4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile

3-[5-[4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile (PubChem CID 14953525) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[5-[4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-[4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile
PubChem CID14953525
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name3-[5-[4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile
SMILESCc1cccc(COc2ccc(-c3nn(CCC#N)c(=S)o3)cc2)c1
InChIInChI=1S/C19H17N3O2S/c1-14-4-2-5-15(12-14)13-23-17-8-6-16(7-9-17)18-21-22(11-3-10-20)19(25)24-18/h2,4-9,12H,3,11,13H2,1H3
InChIKeyXDHLNNDKPCPLDX-UHFFFAOYSA-N
XLogP4.67
TPSA63.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-[4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile?
The IUPAC name of 3-[5-[4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile (CID 14953525) is 3-[5-[4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile.
What is the SMILES notation for 3-[5-[4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile?
The canonical SMILES for 3-[5-[4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile is Cc1cccc(COc2ccc(-c3nn(CCC#N)c(=S)o3)cc2)c1.
What is the InChIKey of 3-[5-[4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile?
The InChIKey is XDHLNNDKPCPLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-14-4-2-5-15(12-14)13-23-17-8-6-16(7-9-17)18-21-22(11-3-10-20)19(25)24-18/h2,4-9,12H,3,11,13H2,1H3.
What are the key properties of 3-[5-[4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile?
3-[5-[4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile has a molecular weight of 351.43 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile is sourced from PubChem (CID 14953525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).