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

C9H5N3OS2 — CID 3685066

IUPAC5-(4-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=C=Nc1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C9H5N3OS2/c14-5-10-7-3-1-6(2-4-7)8-11-12-9(15)13-8/h1-4H,(H,12,15)
InChIKeyVBGZBLOXMSJIRP-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.13
Rot. Bonds2

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

5-(4-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 3685066) has the molecular formula C9H5N3OS2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-(4-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(4-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID3685066
Molecular FormulaC9H5N3OS2
Molecular Weight235.29 g/mol
Exact Mass234.99
IUPAC Name5-(4-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=C=Nc1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C9H5N3OS2/c14-5-10-7-3-1-6(2-4-7)8-11-12-9(15)13-8/h1-4H,(H,12,15)
InChIKeyVBGZBLOXMSJIRP-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'}

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Related Compounds

5-(4-Aminophenyl)-1,3,4-oxadiazole-2-thiol
CID 716470
5-(4-Aminophenyl)-1,3,4-oxadiazol-2-ol
CID 279630
5-(2-Aminophenyl)-1,3,4-oxadiazole-2(3H)-thione
CID 870908
5-(4-Nitro-phenyl)-(1,3,4)oxadiazole-2-thiol
CID 682050
4-(5-Imino-4,5-dihydro-1,3,4-oxadiazol-2-yl)aniline--hydrogen chloride (1/2)
CID 49753
5-(4-((Phenyl(phenylazo)methylene)amino)phenyl)-1,3,4-oxadiazole-2(3H)-thione
CID 3078732
5-(4-((((2-Methylphenyl)azo)phenylmethylene)amino)phenyl)-1,3,4-oxadiazole-2(3H)-thione
CID 3078771
N-[4-(5-Mercapto-[1,3,4]oxadiazol-2-yl)-phenyl]-methanesulfonamide
CID 1132853
[4-(5-Sulfanyl-1,3,4-oxadiazol-2-yl)phenyl]thiourea
CID 3891971
5-(3-Isothiocyanatophenyl)-1,3,4-oxadiazole-2-thiol
CID 15273976
5-(4-Aminophenyl)-1,3,4-oxathiazol-2-one
CID 44464466
5-(4-(Dimethylamino)phenyl)-1,3,4-oxadiazole-2-thiol
CID 6502467

Frequently Asked Questions

What is the IUPAC name of 5-(4-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(4-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione (CID 3685066) is 5-(4-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(4-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(4-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione is S=C=Nc1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of 5-(4-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is VBGZBLOXMSJIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3OS2/c14-5-10-7-3-1-6(2-4-7)8-11-12-9(15)13-8/h1-4H,(H,12,15).
What are the key properties of 5-(4-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(4-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-(4-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 3685066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).