2-[(4,6-dibromo-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine

C13H17Br2N3S — CID 11327248

IUPAC2-[(4,6-dibromo-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine
SMILESCCN(CC)CCSc1nc2c(Br)cc(Br)cc2[nH]1
InChIInChI=1S/C13H17Br2N3S/c1-3-18(4-2)5-6-19-13-16-11-8-9(14)7-10(15)12(11)17-13/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyQDNYOMDZNJXZCB-UHFFFAOYSA-N
MW407.18 g/mol
LogP4.52
Rot. Bonds6

About 2-[(4,6-dibromo-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine

2-[(4,6-dibromo-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine (PubChem CID 11327248) has the molecular formula C13H17Br2N3S and a molecular weight of 407.18 g/mol. Its IUPAC name is 2-[(4,6-dibromo-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[(4,6-dibromo-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine
PubChem CID11327248
Molecular FormulaC13H17Br2N3S
Molecular Weight407.18 g/mol
Exact Mass404.95
IUPAC Name2-[(4,6-dibromo-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine
SMILESCCN(CC)CCSc1nc2c(Br)cc(Br)cc2[nH]1
InChIInChI=1S/C13H17Br2N3S/c1-3-18(4-2)5-6-19-13-16-11-8-9(14)7-10(15)12(11)17-13/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyQDNYOMDZNJXZCB-UHFFFAOYSA-N
XLogP4.52
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.18
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dibromo-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine?
The IUPAC name of 2-[(4,6-dibromo-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine (CID 11327248) is 2-[(4,6-dibromo-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[(4,6-dibromo-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine?
The canonical SMILES for 2-[(4,6-dibromo-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine is CCN(CC)CCSc1nc2c(Br)cc(Br)cc2[nH]1.
What is the InChIKey of 2-[(4,6-dibromo-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine?
The InChIKey is QDNYOMDZNJXZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2N3S/c1-3-18(4-2)5-6-19-13-16-11-8-9(14)7-10(15)12(11)17-13/h7-8H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4,6-dibromo-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine?
2-[(4,6-dibromo-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine has a molecular weight of 407.18 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dibromo-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine is sourced from PubChem (CID 11327248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).