4,5-difluoro-3-(2-methylpiperidin-4-yl)-1H-benzimidazole-2-thione;hydrochloride

C13H16ClF2N3S — CID 140763107

IUPAC4,5-difluoro-3-(2-methylpiperidin-4-yl)-1H-benzimidazole-2-thione;hydrochloride
SMILESCC1CC(n2c(=S)[nH]c3ccc(F)c(F)c32)CCN1.Cl
InChIInChI=1S/C13H15F2N3S.ClH/c1-7-6-8(4-5-16-7)18-12-10(17-13(18)19)3-2-9(14)11(12)15;/h2-3,7-8,16H,4-6H2,1H3,(H,17,19);1H
InChIKeyZYBBUVOLRRHWSR-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.71
Rot. Bonds1

About 4,5-difluoro-3-(2-methylpiperidin-4-yl)-1H-benzimidazole-2-thione;hydrochloride

4,5-difluoro-3-(2-methylpiperidin-4-yl)-1H-benzimidazole-2-thione;hydrochloride (PubChem CID 140763107) has the molecular formula C13H16ClF2N3S and a molecular weight of 319.81 g/mol. Its IUPAC name is 4,5-difluoro-3-(2-methylpiperidin-4-yl)-1H-benzimidazole-2-thione;hydrochloride.

Molecular Properties

Compound Name4,5-difluoro-3-(2-methylpiperidin-4-yl)-1H-benzimidazole-2-thione;hydrochloride
PubChem CID140763107
Molecular FormulaC13H16ClF2N3S
Molecular Weight319.81 g/mol
Exact Mass319.07
IUPAC Name4,5-difluoro-3-(2-methylpiperidin-4-yl)-1H-benzimidazole-2-thione;hydrochloride
SMILESCC1CC(n2c(=S)[nH]c3ccc(F)c(F)c32)CCN1.Cl
InChIInChI=1S/C13H15F2N3S.ClH/c1-7-6-8(4-5-16-7)18-12-10(17-13(18)19)3-2-9(14)11(12)15;/h2-3,7-8,16H,4-6H2,1H3,(H,17,19);1H
InChIKeyZYBBUVOLRRHWSR-UHFFFAOYSA-N
XLogP3.71
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.71
H-Bond Donors ≤ 52
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-(2-methylpiperidin-4-yl)-1H-benzimidazole-2-thione;hydrochloride?
The IUPAC name of 4,5-difluoro-3-(2-methylpiperidin-4-yl)-1H-benzimidazole-2-thione;hydrochloride (CID 140763107) is 4,5-difluoro-3-(2-methylpiperidin-4-yl)-1H-benzimidazole-2-thione;hydrochloride.
What is the SMILES notation for 4,5-difluoro-3-(2-methylpiperidin-4-yl)-1H-benzimidazole-2-thione;hydrochloride?
The canonical SMILES for 4,5-difluoro-3-(2-methylpiperidin-4-yl)-1H-benzimidazole-2-thione;hydrochloride is CC1CC(n2c(=S)[nH]c3ccc(F)c(F)c32)CCN1.Cl.
What is the InChIKey of 4,5-difluoro-3-(2-methylpiperidin-4-yl)-1H-benzimidazole-2-thione;hydrochloride?
The InChIKey is ZYBBUVOLRRHWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3S.ClH/c1-7-6-8(4-5-16-7)18-12-10(17-13(18)19)3-2-9(14)11(12)15;/h2-3,7-8,16H,4-6H2,1H3,(H,17,19);1H.
What are the key properties of 4,5-difluoro-3-(2-methylpiperidin-4-yl)-1H-benzimidazole-2-thione;hydrochloride?
4,5-difluoro-3-(2-methylpiperidin-4-yl)-1H-benzimidazole-2-thione;hydrochloride has a molecular weight of 319.81 g/mol, XLogP of 3.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-(2-methylpiperidin-4-yl)-1H-benzimidazole-2-thione;hydrochloride is sourced from PubChem (CID 140763107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).