3-[5-(4-phenylphenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propanenitrile

C17H13N3S2 — CID 14905798

IUPAC3-[5-(4-phenylphenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propanenitrile
SMILESN#CCCn1nc(-c2ccc(-c3ccccc3)cc2)sc1=S
InChIInChI=1S/C17H13N3S2/c18-11-4-12-20-17(21)22-16(19-20)15-9-7-14(8-10-15)13-5-2-1-3-6-13/h1-3,5-10H,4,12H2
InChIKeyREQROKCZXICERL-UHFFFAOYSA-N
MW323.45 g/mol
LogP4.92
Rot. Bonds4

About 3-[5-(4-phenylphenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propanenitrile

3-[5-(4-phenylphenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propanenitrile (PubChem CID 14905798) has the molecular formula C17H13N3S2 and a molecular weight of 323.45 g/mol. Its IUPAC name is 3-[5-(4-phenylphenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(4-phenylphenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propanenitrile
PubChem CID14905798
Molecular FormulaC17H13N3S2
Molecular Weight323.45 g/mol
Exact Mass323.06
IUPAC Name3-[5-(4-phenylphenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propanenitrile
SMILESN#CCCn1nc(-c2ccc(-c3ccccc3)cc2)sc1=S
InChIInChI=1S/C17H13N3S2/c18-11-4-12-20-17(21)22-16(19-20)15-9-7-14(8-10-15)13-5-2-1-3-6-13/h1-3,5-10H,4,12H2
InChIKeyREQROKCZXICERL-UHFFFAOYSA-N
XLogP4.92
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.45
LogP ≤ 54.92
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-[5-(4-phenylphenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propanenitrile?
The IUPAC name of 3-[5-(4-phenylphenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propanenitrile (CID 14905798) is 3-[5-(4-phenylphenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propanenitrile.
What is the SMILES notation for 3-[5-(4-phenylphenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propanenitrile?
The canonical SMILES for 3-[5-(4-phenylphenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propanenitrile is N#CCCn1nc(-c2ccc(-c3ccccc3)cc2)sc1=S.
What is the InChIKey of 3-[5-(4-phenylphenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propanenitrile?
The InChIKey is REQROKCZXICERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3S2/c18-11-4-12-20-17(21)22-16(19-20)15-9-7-14(8-10-15)13-5-2-1-3-6-13/h1-3,5-10H,4,12H2.
What are the key properties of 3-[5-(4-phenylphenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propanenitrile?
3-[5-(4-phenylphenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propanenitrile has a molecular weight of 323.45 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-phenylphenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propanenitrile is sourced from PubChem (CID 14905798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).