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

C12H21ClN2S — CID 3059962

IUPACN-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine;hydrochloride
SMILESCCNCC1CCc2nc(CC)sc2C1.Cl
InChIInChI=1S/C12H20N2S.ClH/c1-3-12-14-10-6-5-9(8-13-4-2)7-11(10)15-12;/h9,13H,3-8H2,1-2H3;1H
InChIKeyHECBDWCPBAUOGG-UHFFFAOYSA-N
MW260.83 g/mol
LogP2.84
Rot. Bonds4

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

N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine;hydrochloride (PubChem CID 3059962) has the molecular formula C12H21ClN2S and a molecular weight of 260.83 g/mol. Its IUPAC name is N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine;hydrochloride
PubChem CID3059962
Molecular FormulaC12H21ClN2S
Molecular Weight260.83 g/mol
Exact Mass260.11
IUPAC NameN-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine;hydrochloride
SMILESCCNCC1CCc2nc(CC)sc2C1.Cl
InChIInChI=1S/C12H20N2S.ClH/c1-3-12-14-10-6-5-9(8-13-4-2)7-11(10)15-12;/h9,13H,3-8H2,1-2H3;1H
InChIKeyHECBDWCPBAUOGG-UHFFFAOYSA-N
XLogP2.84
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.83
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine;hydrochloride?
The IUPAC name of N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine;hydrochloride (CID 3059962) is N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine;hydrochloride is CCNCC1CCc2nc(CC)sc2C1.Cl.
What is the InChIKey of N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine;hydrochloride?
The InChIKey is HECBDWCPBAUOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S.ClH/c1-3-12-14-10-6-5-9(8-13-4-2)7-11(10)15-12;/h9,13H,3-8H2,1-2H3;1H.
What are the key properties of N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine;hydrochloride?
N-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]ethanamine;hydrochloride has a molecular weight of 260.83 g/mol, XLogP of 2.84, 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;hydrochloride is sourced from PubChem (CID 3059962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).