6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one

C9H10N2OS2 — CID 116939513

IUPAC6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one
SMILESNC(S)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C9H10N2OS2/c10-9(13)5-1-2-7-6(3-5)11-8(12)4-14-7/h1-3,9,13H,4,10H2,(H,11,12)
InChIKeyPIXZESTVSXDOLY-UHFFFAOYSA-N
MW226.33 g/mol
LogP1.62
Rot. Bonds1

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

6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 116939513) has the molecular formula C9H10N2OS2 and a molecular weight of 226.33 g/mol. Its IUPAC name is 6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one
PubChem CID116939513
Molecular FormulaC9H10N2OS2
Molecular Weight226.33 g/mol
Exact Mass226.02
IUPAC Name6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one
SMILESNC(S)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C9H10N2OS2/c10-9(13)5-1-2-7-6(3-5)11-8(12)4-14-7/h1-3,9,13H,4,10H2,(H,11,12)
InChIKeyPIXZESTVSXDOLY-UHFFFAOYSA-N
XLogP1.62
TPSA55.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.33
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one
CID 116939665
6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one
CID 116830535
6-[amino(hydrazinyl)methyl]-4H-1,4-benzothiazin-3-one
CID 116947486
6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one
CID 82494495
6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one
CID 116934368
6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one
CID 82496859
6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one
CID 116859817
2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid
CID 116994382
6-[1-(dimethylamino)-2-hydroxyethyl]-4H-1,4-benzothiazin-3-one
CID 116857284
6-iodo-4H-1,4-benzothiazin-3-one
CID 90281504
6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one
CID 116835522
6-(2-aminoethoxy)-4H-1,4-benzothiazin-3-one
CID 82494635

Frequently Asked Questions

What is the IUPAC name of 6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one (CID 116939513) is 6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one is NC(S)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is PIXZESTVSXDOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS2/c10-9(13)5-1-2-7-6(3-5)11-8(12)4-14-7/h1-3,9,13H,4,10H2,(H,11,12).
What are the key properties of 6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one?
6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 226.33 g/mol, XLogP of 1.62, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116939513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).