N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine;hydrochloride

C12H21ClN2S — CID 3059970

IUPACN-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine;hydrochloride
SMILESCNCC1CCc2sc(C(C)C)nc2C1.Cl
InChIInChI=1S/C12H20N2S.ClH/c1-8(2)12-14-10-6-9(7-13-3)4-5-11(10)15-12;/h8-9,13H,4-7H2,1-3H3;1H
InChIKeyXORUWMBHRHEMGE-UHFFFAOYSA-N
MW260.83 g/mol
LogP3.01
Rot. Bonds3

About N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine;hydrochloride

N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine;hydrochloride (PubChem CID 3059970) has the molecular formula C12H21ClN2S and a molecular weight of 260.83 g/mol. Its IUPAC name is N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine;hydrochloride
PubChem CID3059970
Molecular FormulaC12H21ClN2S
Molecular Weight260.83 g/mol
Exact Mass260.11
IUPAC NameN-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine;hydrochloride
SMILESCNCC1CCc2sc(C(C)C)nc2C1.Cl
InChIInChI=1S/C12H20N2S.ClH/c1-8(2)12-14-10-6-9(7-13-3)4-5-11(10)15-12;/h8-9,13H,4-7H2,1-3H3;1H
InChIKeyXORUWMBHRHEMGE-UHFFFAOYSA-N
XLogP3.01
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.83
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine;hydrochloride?
The IUPAC name of N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine;hydrochloride (CID 3059970) is N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine;hydrochloride.
What is the SMILES notation for N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine;hydrochloride?
The canonical SMILES for N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine;hydrochloride is CNCC1CCc2sc(C(C)C)nc2C1.Cl.
What is the InChIKey of N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine;hydrochloride?
The InChIKey is XORUWMBHRHEMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S.ClH/c1-8(2)12-14-10-6-9(7-13-3)4-5-11(10)15-12;/h8-9,13H,4-7H2,1-3H3;1H.
What are the key properties of N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine;hydrochloride?
N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine;hydrochloride has a molecular weight of 260.83 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine;hydrochloride is sourced from PubChem (CID 3059970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).