5-[(E)-(2-fluorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione

C9H6FN3S2 — CID 71653550

IUPAC5-[(E)-(2-fluorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESFc1ccccc1/C=N/c1n[nH]c(=S)s1
InChIInChI=1S/C9H6FN3S2/c10-7-4-2-1-3-6(7)5-11-8-12-13-9(14)15-8/h1-5H,(H,13,14)/b11-5+
InChIKeyDVJXSZBJESIKIE-VZUCSPMQSA-N
MW239.30 g/mol
LogP3.09
Rot. Bonds2

About 5-[(E)-(2-fluorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione

5-[(E)-(2-fluorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 71653550) has the molecular formula C9H6FN3S2 and a molecular weight of 239.30 g/mol. Its IUPAC name is 5-[(E)-(2-fluorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(E)-(2-fluorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID71653550
Molecular FormulaC9H6FN3S2
Molecular Weight239.30 g/mol
Exact Mass239.00
IUPAC Name5-[(E)-(2-fluorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESFc1ccccc1/C=N/c1n[nH]c(=S)s1
InChIInChI=1S/C9H6FN3S2/c10-7-4-2-1-3-6(7)5-11-8-12-13-9(14)15-8/h1-5H,(H,13,14)/b11-5+
InChIKeyDVJXSZBJESIKIE-VZUCSPMQSA-N
XLogP3.09
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(2-fluorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(E)-(2-fluorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (CID 71653550) is 5-[(E)-(2-fluorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(E)-(2-fluorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(E)-(2-fluorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is Fc1ccccc1/C=N/c1n[nH]c(=S)s1.
What is the InChIKey of 5-[(E)-(2-fluorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is DVJXSZBJESIKIE-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H6FN3S2/c10-7-4-2-1-3-6(7)5-11-8-12-13-9(14)15-8/h1-5H,(H,13,14)/b11-5+.
What are the key properties of 5-[(E)-(2-fluorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
5-[(E)-(2-fluorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 239.30 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(2-fluorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 71653550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).