3-trityl-1H-benzimidazole-2-thione

C26H20N2S — CID 69397580

IUPAC3-trityl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20N2S/c29-25-27-23-18-10-11-19-24(23)28(25)26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H,(H,27,29)
InChIKeyHBGLCCRLOYEJDY-UHFFFAOYSA-N
MW392.53 g/mol
LogP6.54
Rot. Bonds4

About 3-trityl-1H-benzimidazole-2-thione

3-trityl-1H-benzimidazole-2-thione (PubChem CID 69397580) has the molecular formula C26H20N2S and a molecular weight of 392.53 g/mol. Its IUPAC name is 3-trityl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-trityl-1H-benzimidazole-2-thione
PubChem CID69397580
Molecular FormulaC26H20N2S
Molecular Weight392.53 g/mol
Exact Mass392.13
IUPAC Name3-trityl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20N2S/c29-25-27-23-18-10-11-19-24(23)28(25)26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H,(H,27,29)
InChIKeyHBGLCCRLOYEJDY-UHFFFAOYSA-N
XLogP6.54
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.53
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-trityl-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

1-benzyl-1H-benzimidazole-2-thiol
CID 764299
Nitrate Ionophore V
CID 10837357
1-(3,5-Difluoro-benzyl)-1,3-dihydro-benzoimidazole-2-thione
CID 14054683
1-(2-phenylethyl)-1H-benzimidazole-2-thiol
CID 701529
1-(1-Phenylethyl)-1H-benzo[d]imidazole-2-thiol
CID 2917301
7-(3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione
CID 52948241
3-[(3,5-dimethylphenyl)methyl]-1H-benzimidazole-2-thione
CID 76325014
5-[3-(4-Phenylpiperazin-1-yl)propyl]-1,3-dihydrobenzimidazole-2-thione
CID 10247457
3-[(4-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 1522245
1-(4-methylphenyl)-1H-1,3-benzodiazole-2-thiol
CID 5103145
1,3-diphenethyl-2H-benzimidazole
CID 510027
1-Ethyl-3-phenethyl-benzimidazole-2-thione
CID 510030

Frequently Asked Questions

What is the IUPAC name of 3-trityl-1H-benzimidazole-2-thione?
The IUPAC name of 3-trityl-1H-benzimidazole-2-thione (CID 69397580) is 3-trityl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-trityl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-trityl-1H-benzimidazole-2-thione is S=c1[nH]c2ccccc2n1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-trityl-1H-benzimidazole-2-thione?
The InChIKey is HBGLCCRLOYEJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2S/c29-25-27-23-18-10-11-19-24(23)28(25)26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H,(H,27,29).
What are the key properties of 3-trityl-1H-benzimidazole-2-thione?
3-trityl-1H-benzimidazole-2-thione has a molecular weight of 392.53 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trityl-1H-benzimidazole-2-thione is sourced from PubChem (CID 69397580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).