5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione

C13H12BrN3S2 — CID 106034382

IUPAC5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1nc(CCn2c(=S)[nH]c3ccc(Br)cc32)cs1
InChIInChI=1S/C13H12BrN3S2/c1-8-15-10(7-19-8)4-5-17-12-6-9(14)2-3-11(12)16-13(17)18/h2-3,6-7H,4-5H2,1H3,(H,16,18)
InChIKeyNSVFZWVHZXDKRK-UHFFFAOYSA-N
MW354.30 g/mol
LogP4.47
Rot. Bonds3

About 5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione

5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 106034382) has the molecular formula C13H12BrN3S2 and a molecular weight of 354.30 g/mol. Its IUPAC name is 5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID106034382
Molecular FormulaC13H12BrN3S2
Molecular Weight354.30 g/mol
Exact Mass352.97
IUPAC Name5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1nc(CCn2c(=S)[nH]c3ccc(Br)cc32)cs1
InChIInChI=1S/C13H12BrN3S2/c1-8-15-10(7-19-8)4-5-17-12-6-9(14)2-3-11(12)16-13(17)18/h2-3,6-7H,4-5H2,1H3,(H,16,18)
InChIKeyNSVFZWVHZXDKRK-UHFFFAOYSA-N
XLogP4.47
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 54.47
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

5-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034332
6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034326
7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034441
4-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034436
5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 106034223
5-bromo-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 65347273
5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 65346910
3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione
CID 106034797
5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 114516225
1-ethyl-3-methyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106034360
4-tert-butyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione
CID 114139507
5,6-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 106036394

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione (CID 106034382) is 5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione is Cc1nc(CCn2c(=S)[nH]c3ccc(Br)cc32)cs1.
What is the InChIKey of 5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is NSVFZWVHZXDKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S2/c1-8-15-10(7-19-8)4-5-17-12-6-9(14)2-3-11(12)16-13(17)18/h2-3,6-7H,4-5H2,1H3,(H,16,18).
What are the key properties of 5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 354.30 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106034382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).