5-bromo-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione

C12H15BrN2OS — CID 65346764

IUPAC5-bromo-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione
SMILESCCC(COC)n1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C12H15BrN2OS/c1-3-9(7-16-2)15-11-6-8(13)4-5-10(11)14-12(15)17/h4-6,9H,3,7H2,1-2H3,(H,14,17)
InChIKeyYHTDFMTVVZFNMB-UHFFFAOYSA-N
MW315.24 g/mol
LogP4.06
Rot. Bonds4

About 5-bromo-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione

5-bromo-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 65346764) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is 5-bromo-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione
PubChem CID65346764
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name5-bromo-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione
SMILESCCC(COC)n1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C12H15BrN2OS/c1-3-9(7-16-2)15-11-6-8(13)4-5-10(11)14-12(15)17/h4-6,9H,3,7H2,1-2H3,(H,14,17)
InChIKeyYHTDFMTVVZFNMB-UHFFFAOYSA-N
XLogP4.06
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 54.06
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 5-bromo-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione (CID 65346764) is 5-bromo-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione is CCC(COC)n1c(=S)[nH]c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is YHTDFMTVVZFNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-3-9(7-16-2)15-11-6-8(13)4-5-10(11)14-12(15)17/h4-6,9H,3,7H2,1-2H3,(H,14,17).
What are the key properties of 5-bromo-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione?
5-bromo-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 315.24 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 65346764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).