N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine

C12H20N2S — CID 3059963

IUPACN-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine
SMILESCCNCC1CCc2nc(CC)sc2C1
InChIInChI=1S/C12H20N2S/c1-3-12-14-10-6-5-9(8-13-4-2)7-11(10)15-12/h9,13H,3-8H2,1-2H3
InChIKeyIFRZMLXGVMVTCG-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.42
Rot. Bonds4

About N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine

N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine (PubChem CID 3059963) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine
PubChem CID3059963
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC NameN-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine
SMILESCCNCC1CCc2nc(CC)sc2C1
InChIInChI=1S/C12H20N2S/c1-3-12-14-10-6-5-9(8-13-4-2)7-11(10)15-12/h9,13H,3-8H2,1-2H3
InChIKeyIFRZMLXGVMVTCG-UHFFFAOYSA-N
XLogP2.42
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine?
The IUPAC name of N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine (CID 3059963) is N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine is CCNCC1CCc2nc(CC)sc2C1.
What is the InChIKey of N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine?
The InChIKey is IFRZMLXGVMVTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-3-12-14-10-6-5-9(8-13-4-2)7-11(10)15-12/h9,13H,3-8H2,1-2H3.
What are the key properties of N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine?
N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine has a molecular weight of 224.37 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine is sourced from PubChem (CID 3059963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).