2-(1H-benzimidazol-2-ylsulfanyl)-N,N-diethylethanamine

C13H19N3S — CID 28909

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N,N-diethylethanamine
SMILESCCN(CC)CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C13H19N3S/c1-3-16(4-2)9-10-17-13-14-11-7-5-6-8-12(11)15-13/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)
InChIKeyWVJJDNQWZCDSAS-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.00
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylsulfanyl)-N,N-diethylethanamine

2-(1H-benzimidazol-2-ylsulfanyl)-N,N-diethylethanamine (PubChem CID 28909) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N,N-diethylethanamine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N,N-diethylethanamine
PubChem CID28909
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N,N-diethylethanamine
SMILESCCN(CC)CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C13H19N3S/c1-3-16(4-2)9-10-17-13-14-11-7-5-6-8-12(11)15-13/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)
InChIKeyWVJJDNQWZCDSAS-UHFFFAOYSA-N
XLogP3.00
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N,N-diethylethanamine?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N,N-diethylethanamine (CID 28909) is 2-(1H-benzimidazol-2-ylsulfanyl)-N,N-diethylethanamine.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N,N-diethylethanamine?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N,N-diethylethanamine is CCN(CC)CCSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N,N-diethylethanamine?
The InChIKey is WVJJDNQWZCDSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-3-16(4-2)9-10-17-13-14-11-7-5-6-8-12(11)15-13/h5-8H,3-4,9-10H2,1-2H3,(H,14,15).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N,N-diethylethanamine?
2-(1H-benzimidazol-2-ylsulfanyl)-N,N-diethylethanamine has a molecular weight of 249.38 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N,N-diethylethanamine is sourced from PubChem (CID 28909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).