1-(difluoromethyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]benzimidazole-2-thione

C17H16F3N3S — CID 18141973

IUPAC1-(difluoromethyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]benzimidazole-2-thione
SMILESCN(Cc1ccc(F)cc1)Cn1c(=S)n(C(F)F)c2ccccc21
InChIInChI=1S/C17H16F3N3S/c1-21(10-12-6-8-13(18)9-7-12)11-22-14-4-2-3-5-15(14)23(16(19)20)17(22)24/h2-9,16H,10-11H2,1H3
InChIKeySUZGFBFHSHRWOM-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.80
Rot. Bonds5

About 1-(difluoromethyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]benzimidazole-2-thione

1-(difluoromethyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]benzimidazole-2-thione (PubChem CID 18141973) has the molecular formula C17H16F3N3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]benzimidazole-2-thione.

Molecular Properties

Compound Name1-(difluoromethyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]benzimidazole-2-thione
PubChem CID18141973
Molecular FormulaC17H16F3N3S
Molecular Weight351.40 g/mol
Exact Mass351.10
IUPAC Name1-(difluoromethyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]benzimidazole-2-thione
SMILESCN(Cc1ccc(F)cc1)Cn1c(=S)n(C(F)F)c2ccccc21
InChIInChI=1S/C17H16F3N3S/c1-21(10-12-6-8-13(18)9-7-12)11-22-14-4-2-3-5-15(14)23(16(19)20)17(22)24/h2-9,16H,10-11H2,1H3
InChIKeySUZGFBFHSHRWOM-UHFFFAOYSA-N
XLogP4.80
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(difluoromethyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]benzimidazole-2-thione?
The IUPAC name of 1-(difluoromethyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]benzimidazole-2-thione (CID 18141973) is 1-(difluoromethyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]benzimidazole-2-thione.
What is the SMILES notation for 1-(difluoromethyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]benzimidazole-2-thione?
The canonical SMILES for 1-(difluoromethyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]benzimidazole-2-thione is CN(Cc1ccc(F)cc1)Cn1c(=S)n(C(F)F)c2ccccc21.
What is the InChIKey of 1-(difluoromethyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]benzimidazole-2-thione?
The InChIKey is SUZGFBFHSHRWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3S/c1-21(10-12-6-8-13(18)9-7-12)11-22-14-4-2-3-5-15(14)23(16(19)20)17(22)24/h2-9,16H,10-11H2,1H3.
What are the key properties of 1-(difluoromethyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]benzimidazole-2-thione?
1-(difluoromethyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]benzimidazole-2-thione has a molecular weight of 351.40 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]benzimidazole-2-thione is sourced from PubChem (CID 18141973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).