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

C12H20N2S — CID 3059971

IUPACN-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine
SMILESCNCC1CCc2sc(C(C)C)nc2C1
InChIInChI=1S/C12H20N2S/c1-8(2)12-14-10-6-9(7-13-3)4-5-11(10)15-12/h8-9,13H,4-7H2,1-3H3
InChIKeyPOVNCAJVJMSJEW-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.59
Rot. Bonds3

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

N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine (PubChem CID 3059971) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine
PubChem CID3059971
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC NameN-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine
SMILESCNCC1CCc2sc(C(C)C)nc2C1
InChIInChI=1S/C12H20N2S/c1-8(2)12-14-10-6-9(7-13-3)4-5-11(10)15-12/h8-9,13H,4-7H2,1-3H3
InChIKeyPOVNCAJVJMSJEW-UHFFFAOYSA-N
XLogP2.59
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.59
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?
The IUPAC name of N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine (CID 3059971) is N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine.
What is the SMILES notation for N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine?
The canonical SMILES for N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine is CNCC1CCc2sc(C(C)C)nc2C1.
What is the InChIKey of N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine?
The InChIKey is POVNCAJVJMSJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-8(2)12-14-10-6-9(7-13-3)4-5-11(10)15-12/h8-9,13H,4-7H2,1-3H3.
What are the key properties of N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine?
N-methyl-1-(2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine has a molecular weight of 224.37 g/mol, XLogP of 2.59, 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 is sourced from PubChem (CID 3059971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).