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

C16H21FN2S — CID 103592383

IUPAC6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2CC1C(C)(C)C1(C)C
InChIInChI=1S/C16H21FN2S/c1-9-6-12-11(7-10(9)17)18-14(20)19(12)8-13-15(2,3)16(13,4)5/h6-7,13H,8H2,1-5H3,(H,18,20)
InChIKeyNWEZVZWWOPTQBL-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.83
Rot. Bonds2

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

6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 103592383) has the molecular formula C16H21FN2S and a molecular weight of 292.42 g/mol. Its IUPAC name is 6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione
PubChem CID103592383
Molecular FormulaC16H21FN2S
Molecular Weight292.42 g/mol
Exact Mass292.14
IUPAC Name6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2CC1C(C)(C)C1(C)C
InChIInChI=1S/C16H21FN2S/c1-9-6-12-11(7-10(9)17)18-14(20)19(12)8-13-15(2,3)16(13,4)5/h6-7,13H,8H2,1-5H3,(H,18,20)
InChIKeyNWEZVZWWOPTQBL-UHFFFAOYSA-N
XLogP4.83
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 79363094
5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one
CID 103592338
6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 103592294
3-[(4-ethylmorpholin-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592526
3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592073
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
3-[(3-ethylthiophen-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592398
6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431342
6-fluoro-5-methyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 103592532
6-fluoro-5-methyl-3-propan-2-yl-1H-benzimidazole-2-thione
CID 103591961
6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 103592296

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione (CID 103592383) is 6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione is Cc1cc2c(cc1F)[nH]c(=S)n2CC1C(C)(C)C1(C)C.
What is the InChIKey of 6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is NWEZVZWWOPTQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2S/c1-9-6-12-11(7-10(9)17)18-14(20)19(12)8-13-15(2,3)16(13,4)5/h6-7,13H,8H2,1-5H3,(H,18,20).
What are the key properties of 6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione?
6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 292.42 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).