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

C15H15FN2S2 — CID 103592398

IUPAC3-[(3-ethylthiophen-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCCc1ccsc1Cn1c(=S)[nH]c2cc(F)c(C)cc21
InChIInChI=1S/C15H15FN2S2/c1-3-10-4-5-20-14(10)8-18-13-6-9(2)11(16)7-12(13)17-15(18)19/h4-7H,3,8H2,1-2H3,(H,17,19)
InChIKeyLAOFTTSCBIKNIE-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.82
Rot. Bonds3

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

3-[(3-ethylthiophen-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione (PubChem CID 103592398) has the molecular formula C15H15FN2S2 and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-[(3-ethylthiophen-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(3-ethylthiophen-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
PubChem CID103592398
Molecular FormulaC15H15FN2S2
Molecular Weight306.43 g/mol
Exact Mass306.07
IUPAC Name3-[(3-ethylthiophen-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCCc1ccsc1Cn1c(=S)[nH]c2cc(F)c(C)cc21
InChIInChI=1S/C15H15FN2S2/c1-3-10-4-5-20-14(10)8-18-13-6-9(2)11(16)7-12(13)17-15(18)19/h4-7H,3,8H2,1-2H3,(H,17,19)
InChIKeyLAOFTTSCBIKNIE-UHFFFAOYSA-N
XLogP4.82
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508474
3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592073
6-fluoro-5-methyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 103592532
6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 103592383
6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 103592294
5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one
CID 103592338
N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 103592234
3-[(4-ethylmorpholin-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592526
3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592315
6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione
CID 103592245
5-bromo-6-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione
CID 116737596
6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431342

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylthiophen-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(3-ethylthiophen-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione (CID 103592398) is 3-[(3-ethylthiophen-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(3-ethylthiophen-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(3-ethylthiophen-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione is CCc1ccsc1Cn1c(=S)[nH]c2cc(F)c(C)cc21.
What is the InChIKey of 3-[(3-ethylthiophen-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is LAOFTTSCBIKNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2S2/c1-3-10-4-5-20-14(10)8-18-13-6-9(2)11(16)7-12(13)17-15(18)19/h4-7H,3,8H2,1-2H3,(H,17,19).
What are the key properties of 3-[(3-ethylthiophen-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
3-[(3-ethylthiophen-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione has a molecular weight of 306.43 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylthiophen-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).