6-[(3-hydroxy-2,2-dimethylpropyl)amino]-4H-1,4-benzothiazin-3-one

C13H18N2O2S — CID 81411832

IUPAC6-[(3-hydroxy-2,2-dimethylpropyl)amino]-4H-1,4-benzothiazin-3-one
SMILESCC(C)(CO)CNc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C13H18N2O2S/c1-13(2,8-16)7-14-9-3-4-11-10(5-9)15-12(17)6-18-11/h3-5,14,16H,6-8H2,1-2H3,(H,15,17)
InChIKeyXCHFQWFYHMGHOO-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.16
Rot. Bonds4

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

6-[(3-hydroxy-2,2-dimethylpropyl)amino]-4H-1,4-benzothiazin-3-one (PubChem CID 81411832) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 6-[(3-hydroxy-2,2-dimethylpropyl)amino]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(3-hydroxy-2,2-dimethylpropyl)amino]-4H-1,4-benzothiazin-3-one
PubChem CID81411832
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name6-[(3-hydroxy-2,2-dimethylpropyl)amino]-4H-1,4-benzothiazin-3-one
SMILESCC(C)(CO)CNc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C13H18N2O2S/c1-13(2,8-16)7-14-9-3-4-11-10(5-9)15-12(17)6-18-11/h3-5,14,16H,6-8H2,1-2H3,(H,15,17)
InChIKeyXCHFQWFYHMGHOO-UHFFFAOYSA-N
XLogP2.16
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(ethylamino)-4H-1,4-benzothiazin-3-one
CID 43229079
6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one
CID 115227650
6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one
CID 60680899
6-[[2-methyl-1-(methylamino)propan-2-yl]amino]-4H-1,4-benzothiazin-3-one
CID 115132465
1-(2,2-dimethylpropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)urea
CID 110774699
2-methyl-2-(methylamino)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 55122169
5-[(3-hydroxy-2,2-dimethylpropyl)amino]-1,3-dihydroindol-2-one
CID 115135114
6-(octylamino)-4H-1,4-benzothiazin-3-one
CID 43723115
6-(hexylamino)-4H-1,4-benzothiazin-3-one
CID 43229078
3-hydroxy-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 115138762
6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one
CID 103851322
6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one
CID 115206766

Frequently Asked Questions

What is the IUPAC name of 6-[(3-hydroxy-2,2-dimethylpropyl)amino]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(3-hydroxy-2,2-dimethylpropyl)amino]-4H-1,4-benzothiazin-3-one (CID 81411832) is 6-[(3-hydroxy-2,2-dimethylpropyl)amino]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(3-hydroxy-2,2-dimethylpropyl)amino]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(3-hydroxy-2,2-dimethylpropyl)amino]-4H-1,4-benzothiazin-3-one is CC(C)(CO)CNc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-[(3-hydroxy-2,2-dimethylpropyl)amino]-4H-1,4-benzothiazin-3-one?
The InChIKey is XCHFQWFYHMGHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-13(2,8-16)7-14-9-3-4-11-10(5-9)15-12(17)6-18-11/h3-5,14,16H,6-8H2,1-2H3,(H,15,17).
What are the key properties of 6-[(3-hydroxy-2,2-dimethylpropyl)amino]-4H-1,4-benzothiazin-3-one?
6-[(3-hydroxy-2,2-dimethylpropyl)amino]-4H-1,4-benzothiazin-3-one has a molecular weight of 266.37 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-hydroxy-2,2-dimethylpropyl)amino]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 81411832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).