3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine

C12H16N2S — CID 45095376

IUPAC3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine
SMILESCCc1nc2ccc(CCCN)cc2s1
InChIInChI=1S/C12H16N2S/c1-2-12-14-10-6-5-9(4-3-7-13)8-11(10)15-12/h5-6,8H,2-4,7,13H2,1H3
InChIKeySAJYFWOZZMMLNJ-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.75
Rot. Bonds4

About 3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine

3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine (PubChem CID 45095376) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine
PubChem CID45095376
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine
SMILESCCc1nc2ccc(CCCN)cc2s1
InChIInChI=1S/C12H16N2S/c1-2-12-14-10-6-5-9(4-3-7-13)8-11(10)15-12/h5-6,8H,2-4,7,13H2,1H3
InChIKeySAJYFWOZZMMLNJ-UHFFFAOYSA-N
XLogP2.75
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methyl-1,3-benzothiazol-6-yl)propan-1-amine
CID 45097023
3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]propan-1-amine
CID 39107354
3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189832
3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid
CID 84698737
2-ethyl-6-methyl-1,3-benzothiazole
CID 22899424
(2-octyl-1,3-benzothiazol-6-yl)methanamine
CID 143097455
3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106663
(2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid
CID 174833432
2-(3-aminopropyl)-1,3-benzothiazol-6-ol
CID 39106581
3-(6-fluoro-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106695
4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 54859288
3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39107285

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine?
The IUPAC name of 3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine (CID 45095376) is 3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine.
What is the SMILES notation for 3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine?
The canonical SMILES for 3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine is CCc1nc2ccc(CCCN)cc2s1.
What is the InChIKey of 3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine?
The InChIKey is SAJYFWOZZMMLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-2-12-14-10-6-5-9(4-3-7-13)8-11(10)15-12/h5-6,8H,2-4,7,13H2,1H3.
What are the key properties of 3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine?
3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine has a molecular weight of 220.34 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine is sourced from PubChem (CID 45095376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).