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

C13H12FN3S2 — CID 103592296

IUPAC6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2CCc1nccs1
InChIInChI=1S/C13H12FN3S2/c1-8-6-11-10(7-9(8)14)16-13(18)17(11)4-2-12-15-3-5-19-12/h3,5-7H,2,4H2,1H3,(H,16,18)
InChIKeyOEJKQFWRLQZECS-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.85
Rot. Bonds3

About 6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione

6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 103592296) has the molecular formula C13H12FN3S2 and a molecular weight of 293.39 g/mol. Its IUPAC name is 6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID103592296
Molecular FormulaC13H12FN3S2
Molecular Weight293.39 g/mol
Exact Mass293.05
IUPAC Name6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2CCc1nccs1
InChIInChI=1S/C13H12FN3S2/c1-8-6-11-10(7-9(8)14)16-13(18)17(11)4-2-12-15-3-5-19-12/h3,5-7H,2,4H2,1H3,(H,16,18)
InChIKeyOEJKQFWRLQZECS-UHFFFAOYSA-N
XLogP3.85
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.85
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-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 116737710
6-chloro-5-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 66078864
6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 103592294
5-fluoro-6-methyl-1-[2-(1,3-thiazol-2-yl)ethyl]benzimidazol-2-amine
CID 103592941
3-[(3-ethylthiophen-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592398
6-fluoro-5-methyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 103592532
6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431342
6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 103592383
3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592315
3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592073
N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 103592234
6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione
CID 103592245

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione (CID 103592296) is 6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione is Cc1cc2c(cc1F)[nH]c(=S)n2CCc1nccs1.
What is the InChIKey of 6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is OEJKQFWRLQZECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S2/c1-8-6-11-10(7-9(8)14)16-13(18)17(11)4-2-12-15-3-5-19-12/h3,5-7H,2,4H2,1H3,(H,16,18).
What are the key properties of 6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 293.39 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).