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

C13H19N3OS — CID 115198412

IUPAC6-[(3-amino-2-methylpropyl)-methylamino]-4H-1,4-benzothiazin-3-one
SMILESCC(CN)CN(C)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C13H19N3OS/c1-9(6-14)7-16(2)10-3-4-12-11(5-10)15-13(17)8-18-12/h3-5,9H,6-8,14H2,1-2H3,(H,15,17)
InChIKeyNFVUTOLWYVPYLW-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.76
Rot. Bonds4

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

6-[(3-amino-2-methylpropyl)-methylamino]-4H-1,4-benzothiazin-3-one (PubChem CID 115198412) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 6-[(3-amino-2-methylpropyl)-methylamino]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(3-amino-2-methylpropyl)-methylamino]-4H-1,4-benzothiazin-3-one
PubChem CID115198412
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name6-[(3-amino-2-methylpropyl)-methylamino]-4H-1,4-benzothiazin-3-one
SMILESCC(CN)CN(C)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C13H19N3OS/c1-9(6-14)7-16(2)10-3-4-12-11(5-10)15-13(17)8-18-12/h3-5,9H,6-8,14H2,1-2H3,(H,15,17)
InChIKeyNFVUTOLWYVPYLW-UHFFFAOYSA-N
XLogP1.76
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-amino-2-methylpropyl)-methylamino]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(3-amino-2-methylpropyl)-methylamino]-4H-1,4-benzothiazin-3-one (CID 115198412) is 6-[(3-amino-2-methylpropyl)-methylamino]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(3-amino-2-methylpropyl)-methylamino]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(3-amino-2-methylpropyl)-methylamino]-4H-1,4-benzothiazin-3-one is CC(CN)CN(C)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-[(3-amino-2-methylpropyl)-methylamino]-4H-1,4-benzothiazin-3-one?
The InChIKey is NFVUTOLWYVPYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-9(6-14)7-16(2)10-3-4-12-11(5-10)15-13(17)8-18-12/h3-5,9H,6-8,14H2,1-2H3,(H,15,17).
What are the key properties of 6-[(3-amino-2-methylpropyl)-methylamino]-4H-1,4-benzothiazin-3-one?
6-[(3-amino-2-methylpropyl)-methylamino]-4H-1,4-benzothiazin-3-one has a molecular weight of 265.38 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-amino-2-methylpropyl)-methylamino]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 115198412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).