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

C13H17BrN2S — CID 63547096

IUPAC6-bromo-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione
SMILESCCC(C)C(C)n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C13H17BrN2S/c1-4-8(2)9(3)16-12-6-5-10(14)7-11(12)15-13(16)17/h5-9H,4H2,1-3H3,(H,15,17)
InChIKeySGEGKYBCHISWND-UHFFFAOYSA-N
MW313.26 g/mol
LogP5.07
Rot. Bonds3

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

6-bromo-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 63547096) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 6-bromo-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione
PubChem CID63547096
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name6-bromo-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione
SMILESCCC(C)C(C)n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C13H17BrN2S/c1-4-8(2)9(3)16-12-6-5-10(14)7-11(12)15-13(16)17/h5-9H,4H2,1-3H3,(H,15,17)
InChIKeySGEGKYBCHISWND-UHFFFAOYSA-N
XLogP5.07
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.26
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methylpentan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione (CID 63547096) is 6-bromo-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione is CCC(C)C(C)n1c(=S)[nH]c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is SGEGKYBCHISWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-4-8(2)9(3)16-12-6-5-10(14)7-11(12)15-13(16)17/h5-9H,4H2,1-3H3,(H,15,17).
What are the key properties of 6-bromo-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione?
6-bromo-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 313.26 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 63547096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).