6-methoxy-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione

C13H18N4OS — CID 83019275

IUPAC6-methoxy-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione
SMILESCOc1ccc2c(c1)[nH]c(=S)n2N1CCN(C)CC1
InChIInChI=1S/C13H18N4OS/c1-15-5-7-16(8-6-15)17-12-4-3-10(18-2)9-11(12)14-13(17)19/h3-4,9H,5-8H2,1-2H3,(H,14,19)
InChIKeyNBIGAVGRJVPNIV-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.59
Rot. Bonds2

About 6-methoxy-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione

6-methoxy-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione (PubChem CID 83019275) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 6-methoxy-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-methoxy-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione
PubChem CID83019275
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name6-methoxy-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione
SMILESCOc1ccc2c(c1)[nH]c(=S)n2N1CCN(C)CC1
InChIInChI=1S/C13H18N4OS/c1-15-5-7-16(8-6-15)17-12-4-3-10(18-2)9-11(12)14-13(17)19/h3-4,9H,5-8H2,1-2H3,(H,14,19)
InChIKeyNBIGAVGRJVPNIV-UHFFFAOYSA-N
XLogP1.59
TPSA36.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methoxy-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione
CID 83018873
6-methoxy-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione
CID 106326132
3-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one
CID 106258747
methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 83417923
3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione
CID 106171644
6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
CID 102906738
6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione
CID 113466679
6-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 106389027
3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione
CID 103586537
3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione
CID 83112378
3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione
CID 107368049
3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione
CID 105419283

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-methoxy-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione (CID 83019275) is 6-methoxy-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-methoxy-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-methoxy-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione is COc1ccc2c(c1)[nH]c(=S)n2N1CCN(C)CC1.
What is the InChIKey of 6-methoxy-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione?
The InChIKey is NBIGAVGRJVPNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-15-5-7-16(8-6-15)17-12-4-3-10(18-2)9-11(12)14-13(17)19/h3-4,9H,5-8H2,1-2H3,(H,14,19).
What are the key properties of 6-methoxy-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione?
6-methoxy-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione has a molecular weight of 278.38 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 83019275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).