6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one

C11H15N3OS — CID 115195329

IUPAC6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one
SMILESNCCNCc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C11H15N3OS/c12-3-4-13-6-8-1-2-10-9(5-8)14-11(15)7-16-10/h1-2,5,13H,3-4,6-7,12H2,(H,14,15)
InChIKeyAMIMXMDAVTWDAU-UHFFFAOYSA-N
MW237.33 g/mol
LogP0.78
Rot. Bonds4

About 6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one

6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 115195329) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one
PubChem CID115195329
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one
SMILESNCCNCc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C11H15N3OS/c12-3-4-13-6-8-1-2-10-9(5-8)14-11(15)7-16-10/h1-2,5,13H,3-4,6-7,12H2,(H,14,15)
InChIKeyAMIMXMDAVTWDAU-UHFFFAOYSA-N
XLogP0.78
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(3-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 115197218
2-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]acetamide
CID 115259923
6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 115196564
1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115192676
6-[(2,3-dihydroxypropylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 115122131
6-[(propan-2-ylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 82476497
6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 115228287
methyl N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]carbamate
CID 110784769
N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide
CID 110784725
2-amino-N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide
CID 115152395
2-(2-fluorophenyl)-N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]acetamide
CID 110784785
6-[2-(cyclopropylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 82480367

Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one (CID 115195329) is 6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one is NCCNCc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is AMIMXMDAVTWDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c12-3-4-13-6-8-1-2-10-9(5-8)14-11(15)7-16-10/h1-2,5,13H,3-4,6-7,12H2,(H,14,15).
What are the key properties of 6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one?
6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 237.33 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 115195329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).