3-(5-phenylthiadiazol-4-yl)sulfanylpropanenitrile

C11H9N3S2 — CID 14294227

IUPAC3-(5-phenylthiadiazol-4-yl)sulfanylpropanenitrile
SMILESN#CCCSc1nnsc1-c1ccccc1
InChIInChI=1S/C11H9N3S2/c12-7-4-8-15-11-10(16-14-13-11)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
InChIKeyUUOROEUTXYDXRL-UHFFFAOYSA-N
MW247.35 g/mol
LogP3.21
Rot. Bonds4

About 3-(5-phenylthiadiazol-4-yl)sulfanylpropanenitrile

3-(5-phenylthiadiazol-4-yl)sulfanylpropanenitrile (PubChem CID 14294227) has the molecular formula C11H9N3S2 and a molecular weight of 247.35 g/mol. Its IUPAC name is 3-(5-phenylthiadiazol-4-yl)sulfanylpropanenitrile.

Molecular Properties

Compound Name3-(5-phenylthiadiazol-4-yl)sulfanylpropanenitrile
PubChem CID14294227
Molecular FormulaC11H9N3S2
Molecular Weight247.35 g/mol
Exact Mass247.02
IUPAC Name3-(5-phenylthiadiazol-4-yl)sulfanylpropanenitrile
SMILESN#CCCSc1nnsc1-c1ccccc1
InChIInChI=1S/C11H9N3S2/c12-7-4-8-15-11-10(16-14-13-11)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
InChIKeyUUOROEUTXYDXRL-UHFFFAOYSA-N
XLogP3.21
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Methylsulfanyl-5-[3-(trifluoromethyl)phenyl]thiadiazole
CID 14878533
5-(4-Tert-butylphenyl)-4-ethylsulfanylthiadiazole
CID 14294225
5-[4-(1,1-Dimethylethyl)phenyl]-4-(2-propenylthio)-1,2,3-thiadiazole
CID 21768070
Methyl 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoate
CID 14294209
5-Phenylthiadiazole-4-thiol
CID 14294237
5-Phenyl-4-(phenylthio)-1,2,3-thiadiazole
CID 14878529
5-(Phenylmethyl)-1,2,3-thiadiazole-4-thiol
CID 14878537
3-(5-Phenylthiadiazol-4-yl)sulfanylpropanoic acid
CID 19858418
3-(5-Benzylthiadiazol-4-yl)sulfanylpropanoic acid
CID 19858421
5-Phenylthiadiazole-4-carbonitrile
CID 68113974
4-Benzyl-5-prop-2-enylsulfanylthiadiazole
CID 70160412
4-Methylsulfanyl-5-phenylthiadiazole
CID 175492375

Frequently Asked Questions

What is the IUPAC name of 3-(5-phenylthiadiazol-4-yl)sulfanylpropanenitrile?
The IUPAC name of 3-(5-phenylthiadiazol-4-yl)sulfanylpropanenitrile (CID 14294227) is 3-(5-phenylthiadiazol-4-yl)sulfanylpropanenitrile.
What is the SMILES notation for 3-(5-phenylthiadiazol-4-yl)sulfanylpropanenitrile?
The canonical SMILES for 3-(5-phenylthiadiazol-4-yl)sulfanylpropanenitrile is N#CCCSc1nnsc1-c1ccccc1.
What is the InChIKey of 3-(5-phenylthiadiazol-4-yl)sulfanylpropanenitrile?
The InChIKey is UUOROEUTXYDXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S2/c12-7-4-8-15-11-10(16-14-13-11)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2.
What are the key properties of 3-(5-phenylthiadiazol-4-yl)sulfanylpropanenitrile?
3-(5-phenylthiadiazol-4-yl)sulfanylpropanenitrile has a molecular weight of 247.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenylthiadiazol-4-yl)sulfanylpropanenitrile is sourced from PubChem (CID 14294227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).