1-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)sulfanylbutan-2-amine

C14H21N3O2S — CID 84617088

IUPAC1-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)sulfanylbutan-2-amine
SMILESCCC(N)CSc1nc2cc(OC)c(OC)cc2n1C
InChIInChI=1S/C14H21N3O2S/c1-5-9(15)8-20-14-16-10-6-12(18-3)13(19-4)7-11(10)17(14)2/h6-7,9H,5,8,15H2,1-4H3
InChIKeyDMEBBAZRHMNWEA-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.42
Rot. Bonds6

About 1-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)sulfanylbutan-2-amine

1-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)sulfanylbutan-2-amine (PubChem CID 84617088) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)sulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)sulfanylbutan-2-amine
PubChem CID84617088
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)sulfanylbutan-2-amine
SMILESCCC(N)CSc1nc2cc(OC)c(OC)cc2n1C
InChIInChI=1S/C14H21N3O2S/c1-5-9(15)8-20-14-16-10-6-12(18-3)13(19-4)7-11(10)17(14)2/h6-7,9H,5,8,15H2,1-4H3
InChIKeyDMEBBAZRHMNWEA-UHFFFAOYSA-N
XLogP2.42
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)sulfanylbutan-2-amine?
The IUPAC name of 1-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)sulfanylbutan-2-amine (CID 84617088) is 1-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)sulfanylbutan-2-amine.
What is the SMILES notation for 1-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)sulfanylbutan-2-amine?
The canonical SMILES for 1-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)sulfanylbutan-2-amine is CCC(N)CSc1nc2cc(OC)c(OC)cc2n1C.
What is the InChIKey of 1-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)sulfanylbutan-2-amine?
The InChIKey is DMEBBAZRHMNWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-5-9(15)8-20-14-16-10-6-12(18-3)13(19-4)7-11(10)17(14)2/h6-7,9H,5,8,15H2,1-4H3.
What are the key properties of 1-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)sulfanylbutan-2-amine?
1-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)sulfanylbutan-2-amine has a molecular weight of 295.41 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)sulfanylbutan-2-amine is sourced from PubChem (CID 84617088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).