1-(difluoromethyl)-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione

C15H17F2N5S — CID 31978461

IUPAC1-(difluoromethyl)-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione
SMILESCN(Cc1cnn(C)c1)Cn1c(=S)n(C(F)F)c2ccccc21
InChIInChI=1S/C15H17F2N5S/c1-19(8-11-7-18-20(2)9-11)10-21-12-5-3-4-6-13(12)22(14(16)17)15(21)23/h3-7,9,14H,8,10H2,1-2H3
InChIKeyWQACRQKWSYOFCI-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.39
Rot. Bonds5

About 1-(difluoromethyl)-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione

1-(difluoromethyl)-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione (PubChem CID 31978461) has the molecular formula C15H17F2N5S and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione.

Molecular Properties

Compound Name1-(difluoromethyl)-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione
PubChem CID31978461
Molecular FormulaC15H17F2N5S
Molecular Weight337.40 g/mol
Exact Mass337.12
IUPAC Name1-(difluoromethyl)-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione
SMILESCN(Cc1cnn(C)c1)Cn1c(=S)n(C(F)F)c2ccccc21
InChIInChI=1S/C15H17F2N5S/c1-19(8-11-7-18-20(2)9-11)10-21-12-5-3-4-6-13(12)22(14(16)17)15(21)23/h3-7,9,14H,8,10H2,1-2H3
InChIKeyWQACRQKWSYOFCI-UHFFFAOYSA-N
XLogP3.39
TPSA30.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(difluoromethyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]benzimidazole-2-thione
CID 18141973
1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione
CID 31388003
1-(4-fluorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 22196060
1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione
CID 29429707
4-ethyl-5-(furan-2-yl)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione
CID 31978680
[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]methanamine
CID 61438389
N,N-dimethyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline
CID 75402177
1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]propane-1,2-diamine
CID 61438748
3-[[(1-benzylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzothiazole-2-thione
CID 17466254
N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 22196071
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine
CID 34898028
2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115404

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione?
The IUPAC name of 1-(difluoromethyl)-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione (CID 31978461) is 1-(difluoromethyl)-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione.
What is the SMILES notation for 1-(difluoromethyl)-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione?
The canonical SMILES for 1-(difluoromethyl)-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione is CN(Cc1cnn(C)c1)Cn1c(=S)n(C(F)F)c2ccccc21.
What is the InChIKey of 1-(difluoromethyl)-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione?
The InChIKey is WQACRQKWSYOFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5S/c1-19(8-11-7-18-20(2)9-11)10-21-12-5-3-4-6-13(12)22(14(16)17)15(21)23/h3-7,9,14H,8,10H2,1-2H3.
What are the key properties of 1-(difluoromethyl)-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione?
1-(difluoromethyl)-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione has a molecular weight of 337.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione is sourced from PubChem (CID 31978461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).