4,5-difluoro-3-(1-methoxy-3-methylbutan-2-yl)-1H-benzimidazole-2-thione

C13H16F2N2OS — CID 65047965

IUPAC4,5-difluoro-3-(1-methoxy-3-methylbutan-2-yl)-1H-benzimidazole-2-thione
SMILESCOCC(C(C)C)n1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C13H16F2N2OS/c1-7(2)10(6-18-3)17-12-9(16-13(17)19)5-4-8(14)11(12)15/h4-5,7,10H,6H2,1-3H3,(H,16,19)
InChIKeyFTZGQUWPCUKILV-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.82
Rot. Bonds4

About 4,5-difluoro-3-(1-methoxy-3-methylbutan-2-yl)-1H-benzimidazole-2-thione

4,5-difluoro-3-(1-methoxy-3-methylbutan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 65047965) has the molecular formula C13H16F2N2OS and a molecular weight of 286.35 g/mol. Its IUPAC name is 4,5-difluoro-3-(1-methoxy-3-methylbutan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4,5-difluoro-3-(1-methoxy-3-methylbutan-2-yl)-1H-benzimidazole-2-thione
PubChem CID65047965
Molecular FormulaC13H16F2N2OS
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name4,5-difluoro-3-(1-methoxy-3-methylbutan-2-yl)-1H-benzimidazole-2-thione
SMILESCOCC(C(C)C)n1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C13H16F2N2OS/c1-7(2)10(6-18-3)17-12-9(16-13(17)19)5-4-8(14)11(12)15/h4-5,7,10H,6H2,1-3H3,(H,16,19)
InChIKeyFTZGQUWPCUKILV-UHFFFAOYSA-N
XLogP3.82
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-3-(1-methoxy-3-methylbutan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 4,5-difluoro-3-(1-methoxy-3-methylbutan-2-yl)-1H-benzimidazole-2-thione (CID 65047965) is 4,5-difluoro-3-(1-methoxy-3-methylbutan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4,5-difluoro-3-(1-methoxy-3-methylbutan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4,5-difluoro-3-(1-methoxy-3-methylbutan-2-yl)-1H-benzimidazole-2-thione is COCC(C(C)C)n1c(=S)[nH]c2ccc(F)c(F)c21.
What is the InChIKey of 4,5-difluoro-3-(1-methoxy-3-methylbutan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is FTZGQUWPCUKILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2OS/c1-7(2)10(6-18-3)17-12-9(16-13(17)19)5-4-8(14)11(12)15/h4-5,7,10H,6H2,1-3H3,(H,16,19).
What are the key properties of 4,5-difluoro-3-(1-methoxy-3-methylbutan-2-yl)-1H-benzimidazole-2-thione?
4,5-difluoro-3-(1-methoxy-3-methylbutan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 286.35 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-(1-methoxy-3-methylbutan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 65047965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).