3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione

C14H8BrN3S2 — CID 107805939

IUPAC3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1-c1ccc2ncsc2c1
InChIInChI=1S/C14H8BrN3S2/c15-8-1-4-12-11(5-8)17-14(19)18(12)9-2-3-10-13(6-9)20-7-16-10/h1-7H,(H,17,19)
InChIKeyWCZFCUQSVAPXQY-UHFFFAOYSA-N
MW362.28 g/mol
LogP5.06
Rot. Bonds1

About 3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione

3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione (PubChem CID 107805939) has the molecular formula C14H8BrN3S2 and a molecular weight of 362.28 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione
PubChem CID107805939
Molecular FormulaC14H8BrN3S2
Molecular Weight362.28 g/mol
Exact Mass360.93
IUPAC Name3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1-c1ccc2ncsc2c1
InChIInChI=1S/C14H8BrN3S2/c15-8-1-4-12-11(5-8)17-14(19)18(12)9-2-3-10-13(6-9)20-7-16-10/h1-7H,(H,17,19)
InChIKeyWCZFCUQSVAPXQY-UHFFFAOYSA-N
XLogP5.06
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.28
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione
CID 43660812
3-(1,3-benzothiazol-6-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 107805933
3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 107806438
6-bromo-3-(4-bromo-3-fluorophenyl)-1H-benzimidazole-2-thione
CID 65436979
6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione
CID 107613862
6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione
CID 115378629
3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660811
3-(1,3-benzothiazol-6-yl)-4-ethyl-1H-imidazole-2-thione
CID 107806447
6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione
CID 115378595
6-bromo-1,3-benzothiazole;hydrazine
CID 174420817
6-(1,3-benzothiazol-6-yl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 107805943
5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione
CID 65346934

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione?
The IUPAC name of 3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione (CID 107805939) is 3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione is S=c1[nH]c2cc(Br)ccc2n1-c1ccc2ncsc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione?
The InChIKey is WCZFCUQSVAPXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3S2/c15-8-1-4-12-11(5-8)17-14(19)18(12)9-2-3-10-13(6-9)20-7-16-10/h1-7H,(H,17,19).
What are the key properties of 3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione?
3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione has a molecular weight of 362.28 g/mol, XLogP of 5.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione is sourced from PubChem (CID 107805939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).