5-bromo-3-[(2-methyloxolan-3-yl)methyl]-1H-benzimidazole-2-thione

C13H15BrN2OS — CID 114105996

IUPAC5-bromo-3-[(2-methyloxolan-3-yl)methyl]-1H-benzimidazole-2-thione
SMILESCC1OCCC1Cn1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C13H15BrN2OS/c1-8-9(4-5-17-8)7-16-12-6-10(14)2-3-11(12)15-13(16)18/h2-3,6,8-9H,4-5,7H2,1H3,(H,15,18)
InChIKeyLMRYUIKAKDJJRQ-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.89
Rot. Bonds2

About 5-bromo-3-[(2-methyloxolan-3-yl)methyl]-1H-benzimidazole-2-thione

5-bromo-3-[(2-methyloxolan-3-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 114105996) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 5-bromo-3-[(2-methyloxolan-3-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-[(2-methyloxolan-3-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID114105996
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name5-bromo-3-[(2-methyloxolan-3-yl)methyl]-1H-benzimidazole-2-thione
SMILESCC1OCCC1Cn1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C13H15BrN2OS/c1-8-9(4-5-17-8)7-16-12-6-10(14)2-3-11(12)15-13(16)18/h2-3,6,8-9H,4-5,7H2,1H3,(H,15,18)
InChIKeyLMRYUIKAKDJJRQ-UHFFFAOYSA-N
XLogP3.89
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.89
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-[(2-methyloxolan-3-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-[(2-methyloxolan-3-yl)methyl]-1H-benzimidazole-2-thione (CID 114105996) is 5-bromo-3-[(2-methyloxolan-3-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-[(2-methyloxolan-3-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-[(2-methyloxolan-3-yl)methyl]-1H-benzimidazole-2-thione is CC1OCCC1Cn1c(=S)[nH]c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-[(2-methyloxolan-3-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is LMRYUIKAKDJJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-8-9(4-5-17-8)7-16-12-6-10(14)2-3-11(12)15-13(16)18/h2-3,6,8-9H,4-5,7H2,1H3,(H,15,18).
What are the key properties of 5-bromo-3-[(2-methyloxolan-3-yl)methyl]-1H-benzimidazole-2-thione?
5-bromo-3-[(2-methyloxolan-3-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 327.25 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(2-methyloxolan-3-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 114105996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).