3-(1,3-benzothiazol-6-yl)-4-ethyl-1H-imidazole-2-thione

C12H11N3S2 — CID 107806447

IUPAC3-(1,3-benzothiazol-6-yl)-4-ethyl-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1-c1ccc2ncsc2c1
InChIInChI=1S/C12H11N3S2/c1-2-8-6-13-12(16)15(8)9-3-4-10-11(5-9)17-7-14-10/h3-7H,2H2,1H3,(H,13,16)
InChIKeyCIWQKUOHAZFJPY-UHFFFAOYSA-N
MW261.38 g/mol
LogP3.71
Rot. Bonds2

About 3-(1,3-benzothiazol-6-yl)-4-ethyl-1H-imidazole-2-thione

3-(1,3-benzothiazol-6-yl)-4-ethyl-1H-imidazole-2-thione (PubChem CID 107806447) has the molecular formula C12H11N3S2 and a molecular weight of 261.38 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-yl)-4-ethyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-yl)-4-ethyl-1H-imidazole-2-thione
PubChem CID107806447
Molecular FormulaC12H11N3S2
Molecular Weight261.38 g/mol
Exact Mass261.04
IUPAC Name3-(1,3-benzothiazol-6-yl)-4-ethyl-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1-c1ccc2ncsc2c1
InChIInChI=1S/C12H11N3S2/c1-2-8-6-13-12(16)15(8)9-3-4-10-11(5-9)17-7-14-10/h3-7H,2H2,1H3,(H,13,16)
InChIKeyCIWQKUOHAZFJPY-UHFFFAOYSA-N
XLogP3.71
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.38
LogP ≤ 53.71
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-(1,3-benzothiazol-6-yl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 107805943
4-ethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 81334608
3-(1,3-benzothiazol-6-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 107805933
3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione
CID 107805939
3-(3,5-difluorophenyl)-4-ethyl-1H-imidazole-2-thione
CID 81338772
3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 107806438
4-ethyl-3-(1-methylpyrazol-4-yl)-1H-imidazole-2-thione
CID 81335290
2-[4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile
CID 81336030
3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione
CID 114002839
3-(3-butan-2-yloxyphenyl)-4-ethyl-1H-imidazole-2-thione
CID 81335677
3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione
CID 81339618
3-(1,3-benzothiazol-6-yl)-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione
CID 107802192

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-yl)-4-ethyl-1H-imidazole-2-thione?
The IUPAC name of 3-(1,3-benzothiazol-6-yl)-4-ethyl-1H-imidazole-2-thione (CID 107806447) is 3-(1,3-benzothiazol-6-yl)-4-ethyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1,3-benzothiazol-6-yl)-4-ethyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(1,3-benzothiazol-6-yl)-4-ethyl-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1-c1ccc2ncsc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-6-yl)-4-ethyl-1H-imidazole-2-thione?
The InChIKey is CIWQKUOHAZFJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S2/c1-2-8-6-13-12(16)15(8)9-3-4-10-11(5-9)17-7-14-10/h3-7H,2H2,1H3,(H,13,16).
What are the key properties of 3-(1,3-benzothiazol-6-yl)-4-ethyl-1H-imidazole-2-thione?
3-(1,3-benzothiazol-6-yl)-4-ethyl-1H-imidazole-2-thione has a molecular weight of 261.38 g/mol, XLogP of 3.71, 2 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)-4-ethyl-1H-imidazole-2-thione is sourced from PubChem (CID 107806447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).