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

C8H4ClFN2S2 — CID 106519978

IUPAC5-(4-chloro-2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESFc1cc(Cl)ccc1-c1n[nH]c(=S)s1
InChIInChI=1S/C8H4ClFN2S2/c9-4-1-2-5(6(10)3-4)7-11-12-8(13)14-7/h1-3H,(H,12,13)
InChIKeyCXAABRYQMHYQHH-UHFFFAOYSA-N
MW246.72 g/mol
LogP3.66
Rot. Bonds1

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

5-(4-chloro-2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 106519978) has the molecular formula C8H4ClFN2S2 and a molecular weight of 246.72 g/mol. Its IUPAC name is 5-(4-chloro-2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(4-chloro-2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID106519978
Molecular FormulaC8H4ClFN2S2
Molecular Weight246.72 g/mol
Exact Mass245.95
IUPAC Name5-(4-chloro-2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESFc1cc(Cl)ccc1-c1n[nH]c(=S)s1
InChIInChI=1S/C8H4ClFN2S2/c9-4-1-2-5(6(10)3-4)7-11-12-8(13)14-7/h1-3H,(H,12,13)
InChIKeyCXAABRYQMHYQHH-UHFFFAOYSA-N
XLogP3.66
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 53.66
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

5-(4-Chlorophenyl)-1,3,4-thiadiazole-2-thiol
CID 5129045
2-((4-Chlorobenzylidene)amino)-5-mercapto-1,3,4-thiadiazole (4)
CID 10060936
5-(4-Chlorophenyl)-1,3,4-thiadiazol-2(3h)-one
CID 289184
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
5-(3-Chloro-5-fluorophenyl)-2,3-dihydro-1,3,4-thiadiazol-2-one
CID 106521110
5-[(4-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
CID 3523443
5-(2,6-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione
CID 18708673
5-(2,4-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione
CID 18709452
5-{[(4-Chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazole-2-thiol
CID 888532
6-(4-chlorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
CID 16663548

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(4-chloro-2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione (CID 106519978) is 5-(4-chloro-2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(4-chloro-2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(4-chloro-2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione is Fc1cc(Cl)ccc1-c1n[nH]c(=S)s1.
What is the InChIKey of 5-(4-chloro-2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is CXAABRYQMHYQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClFN2S2/c9-4-1-2-5(6(10)3-4)7-11-12-8(13)14-7/h1-3H,(H,12,13).
What are the key properties of 5-(4-chloro-2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione?
5-(4-chloro-2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 246.72 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 106519978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).