N-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine

C12H16N2S — CID 116999819

IUPACN-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine
SMILESCCNCCc1ccc2nc(C)sc2c1
InChIInChI=1S/C12H16N2S/c1-3-13-7-6-10-4-5-11-12(8-10)15-9(2)14-11/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyYLYSMLMEUCBOOA-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.76
Rot. Bonds4

About N-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine

N-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine (PubChem CID 116999819) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is N-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine.

Molecular Properties

Compound NameN-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine
PubChem CID116999819
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC NameN-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine
SMILESCCNCCc1ccc2nc(C)sc2c1
InChIInChI=1S/C12H16N2S/c1-3-13-7-6-10-4-5-11-12(8-10)15-9(2)14-11/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyYLYSMLMEUCBOOA-UHFFFAOYSA-N
XLogP2.76
TPSA24.92 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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[2-(ethylamino)ethyl]-1,3-benzothiazol-2-amine
CID 116999742
3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol
CID 116999846
3-(2-methyl-1,3-benzothiazol-6-yl)propan-1-amine
CID 45097023
N-ethyl-2-(3-methylquinolin-6-yl)ethanamine
CID 116997407
1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one
CID 82609939
6-(ethylaminomethyl)-1,3-benzothiazol-2-amine
CID 65348658
N-(2-methyl-1,3-benzothiazol-6-yl)-4-propylbenzenesulfonamide
CID 59018198
2-(3,4-dimethylphenyl)-N-ethylethanamine;ethane;molecular hydrogen
CID 145215034
N-ethyl-2-(3-ethyl-4-methylphenyl)ethanamine
CID 139471599
N-[2-(2-methyl-1,3-benzothiazol-5-yl)ethyl]cyclopentanamine
CID 82500700
6-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 108771426
2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid
CID 117376812

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine?
The IUPAC name of N-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine (CID 116999819) is N-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine.
What is the SMILES notation for N-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine?
The canonical SMILES for N-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine is CCNCCc1ccc2nc(C)sc2c1.
What is the InChIKey of N-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine?
The InChIKey is YLYSMLMEUCBOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-3-13-7-6-10-4-5-11-12(8-10)15-9(2)14-11/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of N-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine?
N-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine has a molecular weight of 220.34 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine is sourced from PubChem (CID 116999819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).