3-(3H-benzimidazol-5-yl)-5-(benzotriazol-1-ylmethylamino)-4-(3-methylphenyl)-1H-imidazole-2-thione

C24H20N8S — CID 91182940

IUPAC3-(3H-benzimidazol-5-yl)-5-(benzotriazol-1-ylmethylamino)-4-(3-methylphenyl)-1H-imidazole-2-thione
SMILESCc1cccc(-c2c(NCn3nnc4ccccc43)[nH]c(=S)n2-c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C24H20N8S/c1-15-5-4-6-16(11-15)22-23(27-14-31-21-8-3-2-7-19(21)29-30-31)28-24(33)32(22)17-9-10-18-20(12-17)26-13-25-18/h2-13,27H,14H2,1H3,(H,25,26)(H,28,33)
InChIKeyIHHRNJYXRKRFAX-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.20
Rot. Bonds5

About 3-(3H-benzimidazol-5-yl)-5-(benzotriazol-1-ylmethylamino)-4-(3-methylphenyl)-1H-imidazole-2-thione

3-(3H-benzimidazol-5-yl)-5-(benzotriazol-1-ylmethylamino)-4-(3-methylphenyl)-1H-imidazole-2-thione (PubChem CID 91182940) has the molecular formula C24H20N8S and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-5-(benzotriazol-1-ylmethylamino)-4-(3-methylphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-5-(benzotriazol-1-ylmethylamino)-4-(3-methylphenyl)-1H-imidazole-2-thione
PubChem CID91182940
Molecular FormulaC24H20N8S
Molecular Weight452.55 g/mol
Exact Mass452.15
IUPAC Name3-(3H-benzimidazol-5-yl)-5-(benzotriazol-1-ylmethylamino)-4-(3-methylphenyl)-1H-imidazole-2-thione
SMILESCc1cccc(-c2c(NCn3nnc4ccccc43)[nH]c(=S)n2-c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C24H20N8S/c1-15-5-4-6-16(11-15)22-23(27-14-31-21-8-3-2-7-19(21)29-30-31)28-24(33)32(22)17-9-10-18-20(12-17)26-13-25-18/h2-13,27H,14H2,1H3,(H,25,26)(H,28,33)
InChIKeyIHHRNJYXRKRFAX-UHFFFAOYSA-N
XLogP5.20
TPSA92.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-(3H-benzimidazol-5-yl)-5-(benzotriazol-1-ylmethylamino)-4-(3-methylphenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-5-(benzotriazol-1-ylmethylamino)-4-(3-methylphenyl)-1H-imidazole-2-thione (CID 91182940) is 3-(3H-benzimidazol-5-yl)-5-(benzotriazol-1-ylmethylamino)-4-(3-methylphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-5-(benzotriazol-1-ylmethylamino)-4-(3-methylphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-5-(benzotriazol-1-ylmethylamino)-4-(3-methylphenyl)-1H-imidazole-2-thione is Cc1cccc(-c2c(NCn3nnc4ccccc43)[nH]c(=S)n2-c2ccc3nc[nH]c3c2)c1.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-5-(benzotriazol-1-ylmethylamino)-4-(3-methylphenyl)-1H-imidazole-2-thione?
The InChIKey is IHHRNJYXRKRFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N8S/c1-15-5-4-6-16(11-15)22-23(27-14-31-21-8-3-2-7-19(21)29-30-31)28-24(33)32(22)17-9-10-18-20(12-17)26-13-25-18/h2-13,27H,14H2,1H3,(H,25,26)(H,28,33).
What are the key properties of 3-(3H-benzimidazol-5-yl)-5-(benzotriazol-1-ylmethylamino)-4-(3-methylphenyl)-1H-imidazole-2-thione?
3-(3H-benzimidazol-5-yl)-5-(benzotriazol-1-ylmethylamino)-4-(3-methylphenyl)-1H-imidazole-2-thione has a molecular weight of 452.55 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-5-(benzotriazol-1-ylmethylamino)-4-(3-methylphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 91182940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).