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

C9H7FN2OS2 — CID 106518317

IUPAC5-(5-fluoro-2-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCOc1ccc(F)cc1-c1n[nH]c(=S)s1
InChIInChI=1S/C9H7FN2OS2/c1-13-7-3-2-5(10)4-6(7)8-11-12-9(14)15-8/h2-4H,1H3,(H,12,14)
InChIKeyNXAZOFWYHUMPOT-UHFFFAOYSA-N
MW242.30 g/mol
LogP3.02
Rot. Bonds2

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

5-(5-fluoro-2-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 106518317) has the molecular formula C9H7FN2OS2 and a molecular weight of 242.30 g/mol. Its IUPAC name is 5-(5-fluoro-2-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(5-fluoro-2-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID106518317
Molecular FormulaC9H7FN2OS2
Molecular Weight242.30 g/mol
Exact Mass242.00
IUPAC Name5-(5-fluoro-2-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCOc1ccc(F)cc1-c1n[nH]c(=S)s1
InChIInChI=1S/C9H7FN2OS2/c1-13-7-3-2-5(10)4-6(7)8-11-12-9(14)15-8/h2-4H,1H3,(H,12,14)
InChIKeyNXAZOFWYHUMPOT-UHFFFAOYSA-N
XLogP3.02
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzonitrile
CID 106951673
5-(5-methoxythiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione
CID 130588174
5-ethyl-4-(5-fluoro-2-methoxyphenyl)-1H-pyrazol-3-amine
CID 82083321
4-(5-fluoro-2-methoxyphenyl)-1,3-thiazole
CID 4984858
2-(5-fluoro-2-methoxyphenyl)-1H-imidazole
CID 55254368
4-(5-fluoro-2-methoxyphenyl)pyrimidine
CID 141365926
5-(5-fluoro-2-methoxyphenyl)-3-methyl-1,2-oxazole
CID 116868898
5-(5-fluoro-2-methoxyphenyl)-1H-pyrimidine-6-thione
CID 106518328
4-(5-fluoro-2-methoxyphenyl)pyridin-3-amine
CID 70663373
5-(5-fluoro-2-methoxyphenyl)-N-methoxy-1H-1,2,4-triazol-3-amine
CID 156565763
3-(5-fluoro-2-methoxyphenyl)-5,6-dimethyl-1H-pyrazine-2-thione
CID 106518375
5-[2-(methylamino)phenyl]-3H-1,3,4-thiadiazole-2-thione
CID 66861469

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-2-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(5-fluoro-2-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione (CID 106518317) is 5-(5-fluoro-2-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(5-fluoro-2-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(5-fluoro-2-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione is COc1ccc(F)cc1-c1n[nH]c(=S)s1.
What is the InChIKey of 5-(5-fluoro-2-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is NXAZOFWYHUMPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2OS2/c1-13-7-3-2-5(10)4-6(7)8-11-12-9(14)15-8/h2-4H,1H3,(H,12,14).
What are the key properties of 5-(5-fluoro-2-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
5-(5-fluoro-2-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 242.30 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-2-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 106518317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).