6-bromo-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione

C13H13BrN4S — CID 61482694

IUPAC6-bromo-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(Cn1ccnc1)n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C13H13BrN4S/c1-9(7-17-5-4-15-8-17)18-12-3-2-10(14)6-11(12)16-13(18)19/h2-6,8-9H,7H2,1H3,(H,16,19)
InChIKeyDRZNRXOJMLNROX-UHFFFAOYSA-N
MW337.25 g/mol
LogP3.92
Rot. Bonds3

About 6-bromo-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione

6-bromo-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 61482694) has the molecular formula C13H13BrN4S and a molecular weight of 337.25 g/mol. Its IUPAC name is 6-bromo-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
PubChem CID61482694
Molecular FormulaC13H13BrN4S
Molecular Weight337.25 g/mol
Exact Mass336.00
IUPAC Name6-bromo-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(Cn1ccnc1)n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C13H13BrN4S/c1-9(7-17-5-4-15-8-17)18-12-3-2-10(14)6-11(12)16-13(18)19/h2-6,8-9H,7H2,1H3,(H,16,19)
InChIKeyDRZNRXOJMLNROX-UHFFFAOYSA-N
XLogP3.92
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 61482692
2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
CID 61480288
4-(1-imidazol-1-ylpropan-2-yl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898032
6-bromo-3-[1-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 63547643
3-(1-imidazol-1-ylpropan-2-yl)-5-methyl-1H-imidazole-2-thione
CID 81335731
N-[(4-bromo-2-chlorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 115652117
5-fluoro-3-(1-pyrazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 62376659
5-bromo-N-(1-imidazol-1-ylpropan-2-yl)-2-methylbenzamide
CID 65311773
1-(1-piperidin-1-ylpropan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79296184
1-(4-methylpentan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79295466
6-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 43660979
1-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]imidazole
CID 2996043

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione (CID 61482694) is 6-bromo-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione is CC(Cn1ccnc1)n1c(=S)[nH]c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is DRZNRXOJMLNROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4S/c1-9(7-17-5-4-15-8-17)18-12-3-2-10(14)6-11(12)16-13(18)19/h2-6,8-9H,7H2,1H3,(H,16,19).
What are the key properties of 6-bromo-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione?
6-bromo-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 337.25 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 61482694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).