2-methyl-6-(methylamino)-4-(2-sulfanylethyl)-1,4-benzothiazin-3-one

C12H16N2OS2 — CID 115223847

IUPAC2-methyl-6-(methylamino)-4-(2-sulfanylethyl)-1,4-benzothiazin-3-one
SMILESCNc1ccc2c(c1)N(CCS)C(=O)C(C)S2
InChIInChI=1S/C12H16N2OS2/c1-8-12(15)14(5-6-16)10-7-9(13-2)3-4-11(10)17-8/h3-4,7-8,13,16H,5-6H2,1-2H3
InChIKeyOFWHFODRBIUCJM-UHFFFAOYSA-N
MW268.41 g/mol
LogP2.49
Rot. Bonds3

About 2-methyl-6-(methylamino)-4-(2-sulfanylethyl)-1,4-benzothiazin-3-one

2-methyl-6-(methylamino)-4-(2-sulfanylethyl)-1,4-benzothiazin-3-one (PubChem CID 115223847) has the molecular formula C12H16N2OS2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 2-methyl-6-(methylamino)-4-(2-sulfanylethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-methyl-6-(methylamino)-4-(2-sulfanylethyl)-1,4-benzothiazin-3-one
PubChem CID115223847
Molecular FormulaC12H16N2OS2
Molecular Weight268.41 g/mol
Exact Mass268.07
IUPAC Name2-methyl-6-(methylamino)-4-(2-sulfanylethyl)-1,4-benzothiazin-3-one
SMILESCNc1ccc2c(c1)N(CCS)C(=O)C(C)S2
InChIInChI=1S/C12H16N2OS2/c1-8-12(15)14(5-6-16)10-7-9(13-2)3-4-11(10)17-8/h3-4,7-8,13,16H,5-6H2,1-2H3
InChIKeyOFWHFODRBIUCJM-UHFFFAOYSA-N
XLogP2.49
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(methylamino)-4-(2-sulfanylethyl)-1,4-benzothiazin-3-one?
The IUPAC name of 2-methyl-6-(methylamino)-4-(2-sulfanylethyl)-1,4-benzothiazin-3-one (CID 115223847) is 2-methyl-6-(methylamino)-4-(2-sulfanylethyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-methyl-6-(methylamino)-4-(2-sulfanylethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 2-methyl-6-(methylamino)-4-(2-sulfanylethyl)-1,4-benzothiazin-3-one is CNc1ccc2c(c1)N(CCS)C(=O)C(C)S2.
What is the InChIKey of 2-methyl-6-(methylamino)-4-(2-sulfanylethyl)-1,4-benzothiazin-3-one?
The InChIKey is OFWHFODRBIUCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS2/c1-8-12(15)14(5-6-16)10-7-9(13-2)3-4-11(10)17-8/h3-4,7-8,13,16H,5-6H2,1-2H3.
What are the key properties of 2-methyl-6-(methylamino)-4-(2-sulfanylethyl)-1,4-benzothiazin-3-one?
2-methyl-6-(methylamino)-4-(2-sulfanylethyl)-1,4-benzothiazin-3-one has a molecular weight of 268.41 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(methylamino)-4-(2-sulfanylethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 115223847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).