5-(3,5-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione

C8H4F2N2S2 — CID 106514097

IUPAC5-(3,5-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESFc1cc(F)cc(-c2n[nH]c(=S)s2)c1
InChIInChI=1S/C8H4F2N2S2/c9-5-1-4(2-6(10)3-5)7-11-12-8(13)14-7/h1-3H,(H,12,13)
InChIKeyJRQJORMWYOLRBG-UHFFFAOYSA-N
MW230.26 g/mol
LogP3.15
Rot. Bonds1

About 5-(3,5-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione

5-(3,5-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 106514097) has the molecular formula C8H4F2N2S2 and a molecular weight of 230.26 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID106514097
Molecular FormulaC8H4F2N2S2
Molecular Weight230.26 g/mol
Exact Mass229.98
IUPAC Name5-(3,5-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESFc1cc(F)cc(-c2n[nH]c(=S)s2)c1
InChIInChI=1S/C8H4F2N2S2/c9-5-1-4(2-6(10)3-5)7-11-12-8(13)14-7/h1-3H,(H,12,13)
InChIKeyJRQJORMWYOLRBG-UHFFFAOYSA-N
XLogP3.15
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(3,5-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(3,5-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione (CID 106514097) is 5-(3,5-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(3,5-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(3,5-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione is Fc1cc(F)cc(-c2n[nH]c(=S)s2)c1.
What is the InChIKey of 5-(3,5-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is JRQJORMWYOLRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2N2S2/c9-5-1-4(2-6(10)3-5)7-11-12-8(13)14-7/h1-3H,(H,12,13).
What are the key properties of 5-(3,5-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione?
5-(3,5-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 230.26 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 106514097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).