5-(3-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione

C9H5N3OS2 — CID 15273976

IUPAC5-(3-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=C=Nc1cccc(-c2n[nH]c(=S)o2)c1
InChIInChI=1S/C9H5N3OS2/c14-5-10-7-3-1-2-6(4-7)8-11-12-9(15)13-8/h1-4H,(H,12,15)
InChIKeyAQESHBVXNYHGFM-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.13
Rot. Bonds2

About 5-(3-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione

5-(3-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 15273976) has the molecular formula C9H5N3OS2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-(3-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID15273976
Molecular FormulaC9H5N3OS2
Molecular Weight235.29 g/mol
Exact Mass234.99
IUPAC Name5-(3-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=C=Nc1cccc(-c2n[nH]c(=S)o2)c1
InChIInChI=1S/C9H5N3OS2/c14-5-10-7-3-1-2-6(4-7)8-11-12-9(15)13-8/h1-4H,(H,12,15)
InChIKeyAQESHBVXNYHGFM-UHFFFAOYSA-N
XLogP3.13
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(3-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione (CID 15273976) is 5-(3-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione is S=C=Nc1cccc(-c2n[nH]c(=S)o2)c1.
What is the InChIKey of 5-(3-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is AQESHBVXNYHGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3OS2/c14-5-10-7-3-1-2-6(4-7)8-11-12-9(15)13-8/h1-4H,(H,12,15).
What are the key properties of 5-(3-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(3-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 235.29 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 15273976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).