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

C9H8FN3S2 — CID 4987333

IUPAC5-(3-fluoro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESCc1ccc(Nc2n[nH]c(=S)s2)cc1F
InChIInChI=1S/C9H8FN3S2/c1-5-2-3-6(4-7(5)10)11-8-12-13-9(14)15-8/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKeyHZTOYBBIWFMUHA-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.39
Rot. Bonds2

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

5-(3-fluoro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 4987333) has the molecular formula C9H8FN3S2 and a molecular weight of 241.32 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(3-fluoro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID4987333
Molecular FormulaC9H8FN3S2
Molecular Weight241.32 g/mol
Exact Mass241.01
IUPAC Name5-(3-fluoro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESCc1ccc(Nc2n[nH]c(=S)s2)cc1F
InChIInChI=1S/C9H8FN3S2/c1-5-2-3-6(4-7(5)10)11-8-12-13-9(14)15-8/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKeyHZTOYBBIWFMUHA-UHFFFAOYSA-N
XLogP3.39
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluoro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(3-fluoro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione (CID 4987333) is 5-(3-fluoro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(3-fluoro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(3-fluoro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione is Cc1ccc(Nc2n[nH]c(=S)s2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is HZTOYBBIWFMUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3S2/c1-5-2-3-6(4-7(5)10)11-8-12-13-9(14)15-8/h2-4H,1H3,(H,11,12)(H,13,14).
What are the key properties of 5-(3-fluoro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione?
5-(3-fluoro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 241.32 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 4987333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).