5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione

C13H16F2N2OS — CID 115508416

IUPAC5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione
SMILESCCCC(COC)n1c(=S)[nH]c2c(F)cc(F)cc21
InChIInChI=1S/C13H16F2N2OS/c1-3-4-9(7-18-2)17-11-6-8(14)5-10(15)12(11)16-13(17)19/h5-6,9H,3-4,7H2,1-2H3,(H,16,19)
InChIKeyKKWGNXFXXWLYMS-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.96
Rot. Bonds5

About 5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione

5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 115508416) has the molecular formula C13H16F2N2OS and a molecular weight of 286.35 g/mol. Its IUPAC name is 5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione
PubChem CID115508416
Molecular FormulaC13H16F2N2OS
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione
SMILESCCCC(COC)n1c(=S)[nH]c2c(F)cc(F)cc21
InChIInChI=1S/C13H16F2N2OS/c1-3-4-9(7-18-2)17-11-6-8(14)5-10(15)12(11)16-13(17)19/h5-6,9H,3-4,7H2,1-2H3,(H,16,19)
InChIKeyKKWGNXFXXWLYMS-UHFFFAOYSA-N
XLogP3.96
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.96
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

6-bromo-5-fluoro-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione
CID 66086483
3-[1-(4-bromophenyl)ethyl]-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508256
5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 115508421
3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 113325556
2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide
CID 115508222
3-(1-methoxypentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64864731
methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
CID 115508213
5-bromo-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione
CID 65346764
5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 115508329
5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114101026
3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508474
7-fluoro-3-(1-thiophen-2-ylbutyl)-1H-benzimidazole-2-thione
CID 63546020

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione (CID 115508416) is 5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione is CCCC(COC)n1c(=S)[nH]c2c(F)cc(F)cc21.
What is the InChIKey of 5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is KKWGNXFXXWLYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2OS/c1-3-4-9(7-18-2)17-11-6-8(14)5-10(15)12(11)16-13(17)19/h5-6,9H,3-4,7H2,1-2H3,(H,16,19).
What are the key properties of 5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione?
5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 286.35 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115508416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).