1-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine

C13H18N2S — CID 66355751

IUPAC1-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine
SMILESCCNC(CC)Cc1snc2ccccc12
InChIInChI=1S/C13H18N2S/c1-3-10(14-4-2)9-13-11-7-5-6-8-12(11)15-16-13/h5-8,10,14H,3-4,9H2,1-2H3
InChIKeyFSAVIAJXTDFJFW-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.23
Rot. Bonds5

About 1-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine

1-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine (PubChem CID 66355751) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 1-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine.

Molecular Properties

Compound Name1-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine
PubChem CID66355751
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name1-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine
SMILESCCNC(CC)Cc1snc2ccccc12
InChIInChI=1S/C13H18N2S/c1-3-10(14-4-2)9-13-11-7-5-6-8-12(11)15-16-13/h5-8,10,14H,3-4,9H2,1-2H3
InChIKeyFSAVIAJXTDFJFW-UHFFFAOYSA-N
XLogP3.23
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine?
The IUPAC name of 1-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine (CID 66355751) is 1-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine.
What is the SMILES notation for 1-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine?
The canonical SMILES for 1-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine is CCNC(CC)Cc1snc2ccccc12.
What is the InChIKey of 1-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine?
The InChIKey is FSAVIAJXTDFJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-3-10(14-4-2)9-13-11-7-5-6-8-12(11)15-16-13/h5-8,10,14H,3-4,9H2,1-2H3.
What are the key properties of 1-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine?
1-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine has a molecular weight of 234.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine is sourced from PubChem (CID 66355751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).