6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one

C13H18N2OS — CID 116924753

IUPAC6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCC(CN)Cc1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C13H18N2OS/c1-8(7-14)5-10-3-4-12-11(6-10)15-13(16)9(2)17-12/h3-4,6,8-9H,5,7,14H2,1-2H3,(H,15,16)
InChIKeySGNGMFRLASYRSW-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.26
Rot. Bonds3

About 6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one

6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one (PubChem CID 116924753) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one
PubChem CID116924753
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCC(CN)Cc1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C13H18N2OS/c1-8(7-14)5-10-3-4-12-11(6-10)15-13(16)9(2)17-12/h3-4,6,8-9H,5,7,14H2,1-2H3,(H,15,16)
InChIKeySGNGMFRLASYRSW-UHFFFAOYSA-N
XLogP2.26
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(3-amino-2-methylpropyl)amino]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115198294
6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 116930804
2-methyl-6-[[methyl(propan-2-yl)amino]methyl]-4H-1,4-benzothiazin-3-one
CID 117044059
6-[2-(aminomethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115226094
6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115260828
ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate
CID 116932089
4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile
CID 82479571
2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile
CID 116927683
N-[(2S)-1-aminopropan-2-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
CID 120508598
2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 115228289
1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115169162
6-(1-amino-2-chloroethyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 116937588

Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one (CID 116924753) is 6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one is CC(CN)Cc1ccc2c(c1)NC(=O)C(C)S2.
What is the InChIKey of 6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one?
The InChIKey is SGNGMFRLASYRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-8(7-14)5-10-3-4-12-11(6-10)15-13(16)9(2)17-12/h3-4,6,8-9H,5,7,14H2,1-2H3,(H,15,16).
What are the key properties of 6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one?
6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one has a molecular weight of 250.37 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116924753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).