1-methyl-1,3-benzothiazol-2-imine

C8H8N2S — CID 57219692

IUPAC1-methyl-1,3-benzothiazol-2-imine
SMILES[H]/N=C1\N=c2ccccc2=S1C
InChIInChI=1S/C8H8N2S/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5,9H,1H3/b9-8+
InChIKeyDLXSXPWGNPYXLD-CMDGGOBGSA-N
MW164.23 g/mol
LogP1.40
Rot. Bonds

About 1-methyl-1,3-benzothiazol-2-imine

1-methyl-1,3-benzothiazol-2-imine (PubChem CID 57219692) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 1-methyl-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name1-methyl-1,3-benzothiazol-2-imine
PubChem CID57219692
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name1-methyl-1,3-benzothiazol-2-imine
SMILES[H]/N=C1\N=c2ccccc2=S1C
InChIInChI=1S/C8H8N2S/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5,9H,1H3/b9-8+
InChIKeyDLXSXPWGNPYXLD-CMDGGOBGSA-N
XLogP1.40
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,3-benzothiazol-2-imine?
The IUPAC name of 1-methyl-1,3-benzothiazol-2-imine (CID 57219692) is 1-methyl-1,3-benzothiazol-2-imine.
What is the SMILES notation for 1-methyl-1,3-benzothiazol-2-imine?
The canonical SMILES for 1-methyl-1,3-benzothiazol-2-imine is [H]/N=C1\N=c2ccccc2=S1C.
What is the InChIKey of 1-methyl-1,3-benzothiazol-2-imine?
The InChIKey is DLXSXPWGNPYXLD-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H8N2S/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5,9H,1H3/b9-8+.
What are the key properties of 1-methyl-1,3-benzothiazol-2-imine?
1-methyl-1,3-benzothiazol-2-imine has a molecular weight of 164.23 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,3-benzothiazol-2-imine is sourced from PubChem (CID 57219692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).