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

C20H21N5S — CID 31388003

IUPAC1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione
SMILESCN(Cc1cnn(-c2ccccc2)c1)Cn1c(=S)n(C)c2ccccc21
InChIInChI=1S/C20H21N5S/c1-22(13-16-12-21-25(14-16)17-8-4-3-5-9-17)15-24-19-11-7-6-10-18(19)23(2)20(24)26/h3-12,14H,13,15H2,1-2H3
InChIKeyIBXIMRWCEBKVQX-UHFFFAOYSA-N
MW363.49 g/mol
LogP3.98
Rot. Bonds5

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

1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione (PubChem CID 31388003) has the molecular formula C20H21N5S and a molecular weight of 363.49 g/mol. Its IUPAC name is 1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione.

Molecular Properties

Compound Name1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione
PubChem CID31388003
Molecular FormulaC20H21N5S
Molecular Weight363.49 g/mol
Exact Mass363.15
IUPAC Name1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione
SMILESCN(Cc1cnn(-c2ccccc2)c1)Cn1c(=S)n(C)c2ccccc21
InChIInChI=1S/C20H21N5S/c1-22(13-16-12-21-25(14-16)17-8-4-3-5-9-17)15-24-19-11-7-6-10-18(19)23(2)20(24)26/h3-12,14H,13,15H2,1-2H3
InChIKeyIBXIMRWCEBKVQX-UHFFFAOYSA-N
XLogP3.98
TPSA30.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.98
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-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione
CID 31978461
4-methyl-5-(2-methylphenyl)-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione
CID 9322211
5-cyclopropyl-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 27392470
1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]butan-2-ol
CID 111105745
1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione
CID 29429707
3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
CID 9322302
2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9322014
2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 17407858
2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-phenylphthalazin-1-one
CID 36697142
1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]methanamine
CID 18135903
N',N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 16773449
N-methyl-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 87014713

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione?
The IUPAC name of 1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione (CID 31388003) is 1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione.
What is the SMILES notation for 1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione?
The canonical SMILES for 1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione is CN(Cc1cnn(-c2ccccc2)c1)Cn1c(=S)n(C)c2ccccc21.
What is the InChIKey of 1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione?
The InChIKey is IBXIMRWCEBKVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5S/c1-22(13-16-12-21-25(14-16)17-8-4-3-5-9-17)15-24-19-11-7-6-10-18(19)23(2)20(24)26/h3-12,14H,13,15H2,1-2H3.
What are the key properties of 1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione?
1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione has a molecular weight of 363.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione is sourced from PubChem (CID 31388003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).