1-(1,3-benzothiazol-2-yl)-N-methylmethanamine

C9H10N2S — CID 4962626

IUPAC1-(1,3-benzothiazol-2-yl)-N-methylmethanamine
SMILESCNCc1nc2ccccc2s1
InChIInChI=1S/C9H10N2S/c1-10-6-9-11-7-4-2-3-5-8(7)12-9/h2-5,10H,6H2,1H3
InChIKeyXRUPROQYVHMNDL-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.02
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)-N-methylmethanamine

1-(1,3-benzothiazol-2-yl)-N-methylmethanamine (PubChem CID 4962626) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-methylmethanamine
PubChem CID4962626
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-methylmethanamine
SMILESCNCc1nc2ccccc2s1
InChIInChI=1S/C9H10N2S/c1-10-6-9-11-7-4-2-3-5-8(7)12-9/h2-5,10H,6H2,1H3
InChIKeyXRUPROQYVHMNDL-UHFFFAOYSA-N
XLogP2.02
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-methylmethanamine (CID 4962626) is 1-(1,3-benzothiazol-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-methylmethanamine is CNCc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-methylmethanamine?
The InChIKey is XRUPROQYVHMNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-10-6-9-11-7-4-2-3-5-8(7)12-9/h2-5,10H,6H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-methylmethanamine?
1-(1,3-benzothiazol-2-yl)-N-methylmethanamine has a molecular weight of 178.26 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-methylmethanamine is sourced from PubChem (CID 4962626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).