3-(3H-benzimidazol-5-yl)-4-(3,5-dibromophenyl)-5-(1H-indol-5-ylmethylamino)-1H-imidazole-2-thione

C25H18Br2N6S — CID 91109155

IUPAC3-(3H-benzimidazol-5-yl)-4-(3,5-dibromophenyl)-5-(1H-indol-5-ylmethylamino)-1H-imidazole-2-thione
SMILESS=c1[nH]c(NCc2ccc3[nH]ccc3c2)c(-c2cc(Br)cc(Br)c2)n1-c1ccc2nc[nH]c2c1
InChIInChI=1S/C25H18Br2N6S/c26-17-8-16(9-18(27)10-17)23-24(29-12-14-1-3-20-15(7-14)5-6-28-20)32-25(34)33(23)19-2-4-21-22(11-19)31-13-30-21/h1-11,13,28-29H,12H2,(H,30,31)(H,32,34)
InChIKeyMYLULVTZLXBQJV-UHFFFAOYSA-N
MW594.34 g/mol
LogP7.70
Rot. Bonds5

About 3-(3H-benzimidazol-5-yl)-4-(3,5-dibromophenyl)-5-(1H-indol-5-ylmethylamino)-1H-imidazole-2-thione

3-(3H-benzimidazol-5-yl)-4-(3,5-dibromophenyl)-5-(1H-indol-5-ylmethylamino)-1H-imidazole-2-thione (PubChem CID 91109155) has the molecular formula C25H18Br2N6S and a molecular weight of 594.34 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-4-(3,5-dibromophenyl)-5-(1H-indol-5-ylmethylamino)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-4-(3,5-dibromophenyl)-5-(1H-indol-5-ylmethylamino)-1H-imidazole-2-thione
PubChem CID91109155
Molecular FormulaC25H18Br2N6S
Molecular Weight594.34 g/mol
Exact Mass591.97
IUPAC Name3-(3H-benzimidazol-5-yl)-4-(3,5-dibromophenyl)-5-(1H-indol-5-ylmethylamino)-1H-imidazole-2-thione
SMILESS=c1[nH]c(NCc2ccc3[nH]ccc3c2)c(-c2cc(Br)cc(Br)c2)n1-c1ccc2nc[nH]c2c1
InChIInChI=1S/C25H18Br2N6S/c26-17-8-16(9-18(27)10-17)23-24(29-12-14-1-3-20-15(7-14)5-6-28-20)32-25(34)33(23)19-2-4-21-22(11-19)31-13-30-21/h1-11,13,28-29H,12H2,(H,30,31)(H,32,34)
InChIKeyMYLULVTZLXBQJV-UHFFFAOYSA-N
XLogP7.70
TPSA77.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.34
LogP ≤ 57.70
H-Bond Donors ≤ 54
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 3-(3H-benzimidazol-5-yl)-4-(3,5-dibromophenyl)-5-(1H-indol-5-ylmethylamino)-1H-imidazole-2-thione?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-4-(3,5-dibromophenyl)-5-(1H-indol-5-ylmethylamino)-1H-imidazole-2-thione (CID 91109155) is 3-(3H-benzimidazol-5-yl)-4-(3,5-dibromophenyl)-5-(1H-indol-5-ylmethylamino)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-4-(3,5-dibromophenyl)-5-(1H-indol-5-ylmethylamino)-1H-imidazole-2-thione?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-4-(3,5-dibromophenyl)-5-(1H-indol-5-ylmethylamino)-1H-imidazole-2-thione is S=c1[nH]c(NCc2ccc3[nH]ccc3c2)c(-c2cc(Br)cc(Br)c2)n1-c1ccc2nc[nH]c2c1.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-4-(3,5-dibromophenyl)-5-(1H-indol-5-ylmethylamino)-1H-imidazole-2-thione?
The InChIKey is MYLULVTZLXBQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Br2N6S/c26-17-8-16(9-18(27)10-17)23-24(29-12-14-1-3-20-15(7-14)5-6-28-20)32-25(34)33(23)19-2-4-21-22(11-19)31-13-30-21/h1-11,13,28-29H,12H2,(H,30,31)(H,32,34).
What are the key properties of 3-(3H-benzimidazol-5-yl)-4-(3,5-dibromophenyl)-5-(1H-indol-5-ylmethylamino)-1H-imidazole-2-thione?
3-(3H-benzimidazol-5-yl)-4-(3,5-dibromophenyl)-5-(1H-indol-5-ylmethylamino)-1H-imidazole-2-thione has a molecular weight of 594.34 g/mol, XLogP of 7.70, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-4-(3,5-dibromophenyl)-5-(1H-indol-5-ylmethylamino)-1H-imidazole-2-thione is sourced from PubChem (CID 91109155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).