5-(2,6-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione

C8H4F2N2S2 — CID 18708673

IUPAC5-(2,6-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESFc1cccc(F)c1-c1n[nH]c(=S)s1
InChIInChI=1S/C8H4F2N2S2/c9-4-2-1-3-5(10)6(4)7-11-12-8(13)14-7/h1-3H,(H,12,13)
InChIKeyBUPBHBUFVFWTHO-UHFFFAOYSA-N
MW230.26 g/mol
LogP3.15
Rot. Bonds1

About 5-(2,6-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione

5-(2,6-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 18708673) has the molecular formula C8H4F2N2S2 and a molecular weight of 230.26 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID18708673
Molecular FormulaC8H4F2N2S2
Molecular Weight230.26 g/mol
Exact Mass229.98
IUPAC Name5-(2,6-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESFc1cccc(F)c1-c1n[nH]c(=S)s1
InChIInChI=1S/C8H4F2N2S2/c9-4-2-1-3-5(10)6(4)7-11-12-8(13)14-7/h1-3H,(H,12,13)
InChIKeyBUPBHBUFVFWTHO-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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Related Compounds

1,3,4-Thiadiazole-2-thiol, 5-phenyl-
CID 3035373
5-[[[3-(Trifluoromethyl)phenyl]methyl]thio]-1,3,4-thiadiazole-2(3H)-thione
CID 2777478
5-Phenyl-1,3,4-thiadiazol-2(3H)-one
CID 212277
5-(4-Fluorophenyl)-1,3,4-thiadiazole-2-thiol
CID 4583895
5-(3-Fluorophenyl)-1,3,4-thiadiazole-2(3H)-thione
CID 23007048
5-(2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione
CID 23007085
6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
CID 71733331
2-(2-Fluorophenylmethylene)hydrazinecarbodithioic acid
CID 129730897
5-(p-tolyl)-1,3,4-thiadiazole-2(3H)-thione
CID 13330411
5,5'-(1,4-Phenylene)bis(1,3,4-thiadiazole-2-thiol)
CID 58836284
Phenyl-1,3,4-thiadiazoline
CID 91370268
1,4-Thiadiazol-2(3H)-one, 5-[4-(trifluoromethyl)phenyl]-
CID 287314

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2,6-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione (CID 18708673) is 5-(2,6-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2,6-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2,6-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione is Fc1cccc(F)c1-c1n[nH]c(=S)s1.
What is the InChIKey of 5-(2,6-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is BUPBHBUFVFWTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2N2S2/c9-4-2-1-3-5(10)6(4)7-11-12-8(13)14-7/h1-3H,(H,12,13).
What are the key properties of 5-(2,6-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione?
5-(2,6-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-(2,6-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 18708673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).