5-methyl-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione

C13H18N4S — CID 83018873

IUPAC5-methyl-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione
SMILESCc1ccc2[nH]c(=S)n(N3CCN(C)CC3)c2c1
InChIInChI=1S/C13H18N4S/c1-10-3-4-11-12(9-10)17(13(18)14-11)16-7-5-15(2)6-8-16/h3-4,9H,5-8H2,1-2H3,(H,14,18)
InChIKeyVVSVCEWSKZFSBH-UHFFFAOYSA-N
MW262.38 g/mol
LogP1.89
Rot. Bonds1

About 5-methyl-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione

5-methyl-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione (PubChem CID 83018873) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 5-methyl-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione
PubChem CID83018873
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name5-methyl-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione
SMILESCc1ccc2[nH]c(=S)n(N3CCN(C)CC3)c2c1
InChIInChI=1S/C13H18N4S/c1-10-3-4-11-12(9-10)17(13(18)14-11)16-7-5-15(2)6-8-16/h3-4,9H,5-8H2,1-2H3,(H,14,18)
InChIKeyVVSVCEWSKZFSBH-UHFFFAOYSA-N
XLogP1.89
TPSA27.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
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 5-methyl-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-methyl-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione (CID 83018873) is 5-methyl-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-methyl-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione is Cc1ccc2[nH]c(=S)n(N3CCN(C)CC3)c2c1.
What is the InChIKey of 5-methyl-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione?
The InChIKey is VVSVCEWSKZFSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-10-3-4-11-12(9-10)17(13(18)14-11)16-7-5-15(2)6-8-16/h3-4,9H,5-8H2,1-2H3,(H,14,18).
What are the key properties of 5-methyl-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione?
5-methyl-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione has a molecular weight of 262.38 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 83018873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).