6-[3-amino-1-(methylamino)propyl]-2-methyl-4H-1,4-benzothiazin-3-one

C13H19N3OS — CID 116948439

IUPAC6-[3-amino-1-(methylamino)propyl]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCNC(CCN)c1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C13H19N3OS/c1-8-13(17)16-11-7-9(3-4-12(11)18-8)10(15-2)5-6-14/h3-4,7-8,10,15H,5-6,14H2,1-2H3,(H,16,17)
InChIKeyRZGNCHNACJWOQO-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.73
Rot. Bonds4

About 6-[3-amino-1-(methylamino)propyl]-2-methyl-4H-1,4-benzothiazin-3-one

6-[3-amino-1-(methylamino)propyl]-2-methyl-4H-1,4-benzothiazin-3-one (PubChem CID 116948439) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 6-[3-amino-1-(methylamino)propyl]-2-methyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[3-amino-1-(methylamino)propyl]-2-methyl-4H-1,4-benzothiazin-3-one
PubChem CID116948439
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name6-[3-amino-1-(methylamino)propyl]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCNC(CCN)c1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C13H19N3OS/c1-8-13(17)16-11-7-9(3-4-12(11)18-8)10(15-2)5-6-14/h3-4,7-8,10,15H,5-6,14H2,1-2H3,(H,16,17)
InChIKeyRZGNCHNACJWOQO-UHFFFAOYSA-N
XLogP1.73
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-1-(methylamino)propyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[3-amino-1-(methylamino)propyl]-2-methyl-4H-1,4-benzothiazin-3-one (CID 116948439) is 6-[3-amino-1-(methylamino)propyl]-2-methyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[3-amino-1-(methylamino)propyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[3-amino-1-(methylamino)propyl]-2-methyl-4H-1,4-benzothiazin-3-one is CNC(CCN)c1ccc2c(c1)NC(=O)C(C)S2.
What is the InChIKey of 6-[3-amino-1-(methylamino)propyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The InChIKey is RZGNCHNACJWOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-8-13(17)16-11-7-9(3-4-12(11)18-8)10(15-2)5-6-14/h3-4,7-8,10,15H,5-6,14H2,1-2H3,(H,16,17).
What are the key properties of 6-[3-amino-1-(methylamino)propyl]-2-methyl-4H-1,4-benzothiazin-3-one?
6-[3-amino-1-(methylamino)propyl]-2-methyl-4H-1,4-benzothiazin-3-one has a molecular weight of 265.38 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-1-(methylamino)propyl]-2-methyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116948439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).