5-(2-bromo-4,6-difluoroanilino)-3H-1,3,4-thiadiazole-2-thione

C8H4BrF2N3S2 — CID 43347835

IUPAC5-(2-bromo-4,6-difluoroanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESFc1cc(F)c(Nc2n[nH]c(=S)s2)c(Br)c1
InChIInChI=1S/C8H4BrF2N3S2/c9-4-1-3(10)2-5(11)6(4)12-7-13-14-8(15)16-7/h1-2H,(H,12,13)(H,14,15)
InChIKeyNGMUNFBLCANSGW-UHFFFAOYSA-N
MW324.18 g/mol
LogP3.98
Rot. Bonds2

About 5-(2-bromo-4,6-difluoroanilino)-3H-1,3,4-thiadiazole-2-thione

5-(2-bromo-4,6-difluoroanilino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 43347835) has the molecular formula C8H4BrF2N3S2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 5-(2-bromo-4,6-difluoroanilino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2-bromo-4,6-difluoroanilino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID43347835
Molecular FormulaC8H4BrF2N3S2
Molecular Weight324.18 g/mol
Exact Mass322.90
IUPAC Name5-(2-bromo-4,6-difluoroanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESFc1cc(F)c(Nc2n[nH]c(=S)s2)c(Br)c1
InChIInChI=1S/C8H4BrF2N3S2/c9-4-1-3(10)2-5(11)6(4)12-7-13-14-8(15)16-7/h1-2H,(H,12,13)(H,14,15)
InChIKeyNGMUNFBLCANSGW-UHFFFAOYSA-N
XLogP3.98
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 53.98
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-(2-bromo-4,6-difluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2-bromo-4,6-difluoroanilino)-3H-1,3,4-thiadiazole-2-thione (CID 43347835) is 5-(2-bromo-4,6-difluoroanilino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2-bromo-4,6-difluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2-bromo-4,6-difluoroanilino)-3H-1,3,4-thiadiazole-2-thione is Fc1cc(F)c(Nc2n[nH]c(=S)s2)c(Br)c1.
What is the InChIKey of 5-(2-bromo-4,6-difluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is NGMUNFBLCANSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2N3S2/c9-4-1-3(10)2-5(11)6(4)12-7-13-14-8(15)16-7/h1-2H,(H,12,13)(H,14,15).
What are the key properties of 5-(2-bromo-4,6-difluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
5-(2-bromo-4,6-difluoroanilino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 324.18 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4,6-difluoroanilino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 43347835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).