5-(4-bromo-2,3-dichloroanilino)-3H-1,3,4-thiadiazole-2-thione

C8H4BrCl2N3S2 — CID 107791448

IUPAC5-(4-bromo-2,3-dichloroanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(Nc2ccc(Br)c(Cl)c2Cl)s1
InChIInChI=1S/C8H4BrCl2N3S2/c9-3-1-2-4(6(11)5(3)10)12-7-13-14-8(15)16-7/h1-2H,(H,12,13)(H,14,15)
InChIKeyQGIREJFHIUDVBS-UHFFFAOYSA-N
MW357.09 g/mol
LogP5.01
Rot. Bonds2

About 5-(4-bromo-2,3-dichloroanilino)-3H-1,3,4-thiadiazole-2-thione

5-(4-bromo-2,3-dichloroanilino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 107791448) has the molecular formula C8H4BrCl2N3S2 and a molecular weight of 357.09 g/mol. Its IUPAC name is 5-(4-bromo-2,3-dichloroanilino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(4-bromo-2,3-dichloroanilino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID107791448
Molecular FormulaC8H4BrCl2N3S2
Molecular Weight357.09 g/mol
Exact Mass354.84
IUPAC Name5-(4-bromo-2,3-dichloroanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(Nc2ccc(Br)c(Cl)c2Cl)s1
InChIInChI=1S/C8H4BrCl2N3S2/c9-3-1-2-4(6(11)5(3)10)12-7-13-14-8(15)16-7/h1-2H,(H,12,13)(H,14,15)
InChIKeyQGIREJFHIUDVBS-UHFFFAOYSA-N
XLogP5.01
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.09
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,3-dichloroanilino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(4-bromo-2,3-dichloroanilino)-3H-1,3,4-thiadiazole-2-thione (CID 107791448) is 5-(4-bromo-2,3-dichloroanilino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(4-bromo-2,3-dichloroanilino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(4-bromo-2,3-dichloroanilino)-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(Nc2ccc(Br)c(Cl)c2Cl)s1.
What is the InChIKey of 5-(4-bromo-2,3-dichloroanilino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is QGIREJFHIUDVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrCl2N3S2/c9-3-1-2-4(6(11)5(3)10)12-7-13-14-8(15)16-7/h1-2H,(H,12,13)(H,14,15).
What are the key properties of 5-(4-bromo-2,3-dichloroanilino)-3H-1,3,4-thiadiazole-2-thione?
5-(4-bromo-2,3-dichloroanilino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 357.09 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,3-dichloroanilino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 107791448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).