7-(1-amino-3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one

C13H18N2OS — CID 116994407

IUPAC7-(1-amino-3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one
SMILESCC(C)C(CN)c1ccc2c(c1)SCC(=O)N2
InChIInChI=1S/C13H18N2OS/c1-8(2)10(6-14)9-3-4-11-12(5-9)17-7-13(16)15-11/h3-5,8,10H,6-7,14H2,1-2H3,(H,15,16)
InChIKeyAXLHWGMEDBPRHS-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.43
Rot. Bonds3

About 7-(1-amino-3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one

7-(1-amino-3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one (PubChem CID 116994407) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 7-(1-amino-3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-(1-amino-3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one
PubChem CID116994407
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name7-(1-amino-3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one
SMILESCC(C)C(CN)c1ccc2c(c1)SCC(=O)N2
InChIInChI=1S/C13H18N2OS/c1-8(2)10(6-14)9-3-4-11-12(5-9)17-7-13(16)15-11/h3-5,8,10H,6-7,14H2,1-2H3,(H,15,16)
InChIKeyAXLHWGMEDBPRHS-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-(3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one
CID 163528118
2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid
CID 116994382
6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one
CID 82496859
6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one
CID 116934368
7-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzothiazin-3-one
CID 116994315
2-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-3-methylbutan-1-amine
CID 116999217
6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one
CID 82494495
6-[(3-amino-2-methylpropyl)-methylamino]-4H-1,4-benzothiazin-3-one
CID 115198412
6-(1-aminopropan-2-ylamino)-4H-1,4-benzothiazin-3-one
CID 103388562
3-methyl-2-[(3-oxo-4H-1,4-benzothiazin-7-yl)methyl]butanenitrile
CID 116998892
7-(bromomethyl)-4H-1,4-benzothiazin-3-one
CID 116998901
6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one
CID 116939665

Frequently Asked Questions

What is the IUPAC name of 7-(1-amino-3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-(1-amino-3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one (CID 116994407) is 7-(1-amino-3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-(1-amino-3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-(1-amino-3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one is CC(C)C(CN)c1ccc2c(c1)SCC(=O)N2.
What is the InChIKey of 7-(1-amino-3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one?
The InChIKey is AXLHWGMEDBPRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-8(2)10(6-14)9-3-4-11-12(5-9)17-7-13(16)15-11/h3-5,8,10H,6-7,14H2,1-2H3,(H,15,16).
What are the key properties of 7-(1-amino-3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one?
7-(1-amino-3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one has a molecular weight of 250.37 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-amino-3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116994407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).