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

C13H18N2S — CID 66356176

IUPAC3-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine
SMILESCCNC(C)C(C)c1snc2ccccc12
InChIInChI=1S/C13H18N2S/c1-4-14-10(3)9(2)13-11-7-5-6-8-12(11)15-16-13/h5-10,14H,4H2,1-3H3
InChIKeyRTKHXJYMINGUMP-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.40
Rot. Bonds4

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

3-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine (PubChem CID 66356176) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 3-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine.

Molecular Properties

Compound Name3-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine
PubChem CID66356176
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name3-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine
SMILESCCNC(C)C(C)c1snc2ccccc12
InChIInChI=1S/C13H18N2S/c1-4-14-10(3)9(2)13-11-7-5-6-8-12(11)15-16-13/h5-10,14H,4H2,1-3H3
InChIKeyRTKHXJYMINGUMP-UHFFFAOYSA-N
XLogP3.40
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CI-624
CID 16984
2,1-Benzisothiazole, 3-methyl-
CID 529491
(5R)-N-[2-(1,2-benzothiazol-3-yl)ethyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 172011841
n-Ethyl-2,1-benzothiazol-3-amine
CID 168930
n-Propyl-2,1-benzothiazol-3-amine
CID 533425
CI-624 hydrochloride
CID 23617737
3-Phenyl-2,1-benzothiazole
CID 12255808
3-(2-Methylpropyl)amino-2,1-benzisothiazole
CID 16204890
3-(1-Methylethyl)amino-2,1-benzisothiazole
CID 16204893
3-(sec-Butylamino)-2,1-benzisothiazole
CID 16204905
3-(Butylamino)-2,1-benzisothiazole
CID 16206281
3-(Pentylamino)-2,1-benzisothiazole
CID 16206282

Frequently Asked Questions

What is the IUPAC name of 3-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine?
The IUPAC name of 3-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine (CID 66356176) is 3-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine.
What is the SMILES notation for 3-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine?
The canonical SMILES for 3-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine is CCNC(C)C(C)c1snc2ccccc12.
What is the InChIKey of 3-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine?
The InChIKey is RTKHXJYMINGUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-4-14-10(3)9(2)13-11-7-5-6-8-12(11)15-16-13/h5-10,14H,4H2,1-3H3.
What are the key properties of 3-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine?
3-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine has a molecular weight of 234.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1-benzothiazol-3-yl)-N-ethylbutan-2-amine is sourced from PubChem (CID 66356176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).