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

C8H4BrClFN3S2 — CID 107613719

IUPAC5-(2-bromo-6-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESFc1cc(Cl)c(Nc2n[nH]c(=S)s2)c(Br)c1
InChIInChI=1S/C8H4BrClFN3S2/c9-4-1-3(11)2-5(10)6(4)12-7-13-14-8(15)16-7/h1-2H,(H,12,13)(H,14,15)
InChIKeyKYQUVBHDZJNRFS-UHFFFAOYSA-N
MW340.63 g/mol
LogP4.50
Rot. Bonds2

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

5-(2-bromo-6-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 107613719) has the molecular formula C8H4BrClFN3S2 and a molecular weight of 340.63 g/mol. Its IUPAC name is 5-(2-bromo-6-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2-bromo-6-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID107613719
Molecular FormulaC8H4BrClFN3S2
Molecular Weight340.63 g/mol
Exact Mass338.87
IUPAC Name5-(2-bromo-6-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESFc1cc(Cl)c(Nc2n[nH]c(=S)s2)c(Br)c1
InChIInChI=1S/C8H4BrClFN3S2/c9-4-1-3(11)2-5(10)6(4)12-7-13-14-8(15)16-7/h1-2H,(H,12,13)(H,14,15)
InChIKeyKYQUVBHDZJNRFS-UHFFFAOYSA-N
XLogP4.50
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.63
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromo-2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione
CID 2731284
5-[(2-Bromo-4,6-difluorophenyl)amino]-1,3,4-thiadiazole-2(3H)-thione
CID 43347835
5-(2,6-dichloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
CID 83077981
5-(2-chloro-4,6-difluoroanilino)-3H-1,3,4-thiadiazole-2-thione
CID 83087759
5-(2-chloro-5-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
CID 107529142
5-(2-bromo-6-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
CID 107601193
(2-Bromo-6-chloro-4-fluorophenyl)thiourea
CID 107610822
1-Amino-3-(2-bromo-6-chloro-4-fluorophenyl)thiourea
CID 107613607
4-(2-bromo-6-chloro-4-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 107613736
4-(2-bromo-6-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 107613738
4-(2-bromo-6-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
CID 107613741
4-(2-bromo-6-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 107613742

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-6-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2-bromo-6-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione (CID 107613719) is 5-(2-bromo-6-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2-bromo-6-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2-bromo-6-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione is Fc1cc(Cl)c(Nc2n[nH]c(=S)s2)c(Br)c1.
What is the InChIKey of 5-(2-bromo-6-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is KYQUVBHDZJNRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClFN3S2/c9-4-1-3(11)2-5(10)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-6-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
5-(2-bromo-6-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 340.63 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-6-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 107613719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).