N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methanamine;hydrochloride

C9H15ClN2S — CID 3059952

IUPACN-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methanamine;hydrochloride
SMILESCNCC1CCCc2scnc21.Cl
InChIInChI=1S/C9H14N2S.ClH/c1-10-5-7-3-2-4-8-9(7)11-6-12-8;/h6-7,10H,2-5H2,1H3;1H
InChIKeyGCKHSQRHTAEUHV-UHFFFAOYSA-N
MW218.75 g/mol
LogP2.20
Rot. Bonds2

About N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methanamine;hydrochloride

N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methanamine;hydrochloride (PubChem CID 3059952) has the molecular formula C9H15ClN2S and a molecular weight of 218.75 g/mol. Its IUPAC name is N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methanamine;hydrochloride
PubChem CID3059952
Molecular FormulaC9H15ClN2S
Molecular Weight218.75 g/mol
Exact Mass218.06
IUPAC NameN-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methanamine;hydrochloride
SMILESCNCC1CCCc2scnc21.Cl
InChIInChI=1S/C9H14N2S.ClH/c1-10-5-7-3-2-4-8-9(7)11-6-12-8;/h6-7,10H,2-5H2,1H3;1H
InChIKeyGCKHSQRHTAEUHV-UHFFFAOYSA-N
XLogP2.20
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.75
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methanamine;hydrochloride?
The IUPAC name of N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methanamine;hydrochloride (CID 3059952) is N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methanamine;hydrochloride.
What is the SMILES notation for N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methanamine;hydrochloride?
The canonical SMILES for N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methanamine;hydrochloride is CNCC1CCCc2scnc21.Cl.
What is the InChIKey of N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methanamine;hydrochloride?
The InChIKey is GCKHSQRHTAEUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S.ClH/c1-10-5-7-3-2-4-8-9(7)11-6-12-8;/h6-7,10H,2-5H2,1H3;1H.
What are the key properties of N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methanamine;hydrochloride?
N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methanamine;hydrochloride has a molecular weight of 218.75 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methanamine;hydrochloride is sourced from PubChem (CID 3059952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).