3-(3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine

C12H18N2O2S — CID 84635283

IUPAC3-(3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine
SMILESCC1CS(=O)(=O)c2ccccc2N1CCCN
InChIInChI=1S/C12H18N2O2S/c1-10-9-17(15,16)12-6-3-2-5-11(12)14(10)8-4-7-13/h2-3,5-6,10H,4,7-9,13H2,1H3
InChIKeyXZLFTPWQDMCGLM-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.02
Rot. Bonds3

About 3-(3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine

3-(3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine (PubChem CID 84635283) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-(3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine.

Molecular Properties

Compound Name3-(3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine
PubChem CID84635283
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-(3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine
SMILESCC1CS(=O)(=O)c2ccccc2N1CCCN
InChIInChI=1S/C12H18N2O2S/c1-10-9-17(15,16)12-6-3-2-5-11(12)14(10)8-4-7-13/h2-3,5-6,10H,4,7-9,13H2,1H3
InChIKeyXZLFTPWQDMCGLM-UHFFFAOYSA-N
XLogP1.02
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine?
The IUPAC name of 3-(3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine (CID 84635283) is 3-(3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine.
What is the SMILES notation for 3-(3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine?
The canonical SMILES for 3-(3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine is CC1CS(=O)(=O)c2ccccc2N1CCCN.
What is the InChIKey of 3-(3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine?
The InChIKey is XZLFTPWQDMCGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-10-9-17(15,16)12-6-3-2-5-11(12)14(10)8-4-7-13/h2-3,5-6,10H,4,7-9,13H2,1H3.
What are the key properties of 3-(3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine?
3-(3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine has a molecular weight of 254.35 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine is sourced from PubChem (CID 84635283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).