5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione

C12H12F2N2S — CID 114101026

IUPAC5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione
SMILESCC1(Cn2c(=S)[nH]c3c(F)cc(F)cc32)CC1
InChIInChI=1S/C12H12F2N2S/c1-12(2-3-12)6-16-9-5-7(13)4-8(14)10(9)15-11(16)17/h4-5H,2-3,6H2,1H3,(H,15,17)
InChIKeyVOKHVHNANXGXBI-UHFFFAOYSA-N
MW254.30 g/mol
LogP3.78
Rot. Bonds2

About 5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione

5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 114101026) has the molecular formula C12H12F2N2S and a molecular weight of 254.30 g/mol. Its IUPAC name is 5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione
PubChem CID114101026
Molecular FormulaC12H12F2N2S
Molecular Weight254.30 g/mol
Exact Mass254.07
IUPAC Name5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione
SMILESCC1(Cn2c(=S)[nH]c3c(F)cc(F)cc32)CC1
InChIInChI=1S/C12H12F2N2S/c1-12(2-3-12)6-16-9-5-7(13)4-8(14)10(9)15-11(16)17/h4-5H,2-3,6H2,1H3,(H,15,17)
InChIKeyVOKHVHNANXGXBI-UHFFFAOYSA-N
XLogP3.78
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.78
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

5,7-difluoro-3-(1-methylcyclohexyl)-1H-benzimidazole-2-thione
CID 115508313
3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 113325556
methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
CID 115508213
3-(3-cyclopentylpropyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 106005890
5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione
CID 115508350
5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 115508329
5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431371
5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 115508093
6-fluoro-5-methoxy-3-[(1-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 63831218
3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 107164598
5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 106419518
3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508474

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione (CID 114101026) is 5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione is CC1(Cn2c(=S)[nH]c3c(F)cc(F)cc32)CC1.
What is the InChIKey of 5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is VOKHVHNANXGXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2S/c1-12(2-3-12)6-16-9-5-7(13)4-8(14)10(9)15-11(16)17/h4-5H,2-3,6H2,1H3,(H,15,17).
What are the key properties of 5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione?
5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 254.30 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 114101026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).