6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione

C16H16BrN3S — CID 115378629

IUPAC6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione
SMILESCc1ccc(-n2c(=S)[nH]c3cc(Br)ccc32)cc1N(C)C
InChIInChI=1S/C16H16BrN3S/c1-10-4-6-12(9-15(10)19(2)3)20-14-7-5-11(17)8-13(14)18-16(20)21/h4-9H,1-3H3,(H,18,21)
InChIKeyDWNVQVKFZNHXDD-UHFFFAOYSA-N
MW362.30 g/mol
LogP4.83
Rot. Bonds2

About 6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione

6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione (PubChem CID 115378629) has the molecular formula C16H16BrN3S and a molecular weight of 362.30 g/mol. Its IUPAC name is 6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione
PubChem CID115378629
Molecular FormulaC16H16BrN3S
Molecular Weight362.30 g/mol
Exact Mass361.02
IUPAC Name6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione
SMILESCc1ccc(-n2c(=S)[nH]c3cc(Br)ccc32)cc1N(C)C
InChIInChI=1S/C16H16BrN3S/c1-10-4-6-12(9-15(10)19(2)3)20-14-7-5-11(17)8-13(14)18-16(20)21/h4-9H,1-3H3,(H,18,21)
InChIKeyDWNVQVKFZNHXDD-UHFFFAOYSA-N
XLogP4.83
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione (CID 115378629) is 6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione is Cc1ccc(-n2c(=S)[nH]c3cc(Br)ccc32)cc1N(C)C.
What is the InChIKey of 6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione?
The InChIKey is DWNVQVKFZNHXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3S/c1-10-4-6-12(9-15(10)19(2)3)20-14-7-5-11(17)8-13(14)18-16(20)21/h4-9H,1-3H3,(H,18,21).
What are the key properties of 6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione?
6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione has a molecular weight of 362.30 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 115378629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).