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

C12H17N3OS — CID 115197218

IUPAC6-[(3-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one
SMILESNCCCNCc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C12H17N3OS/c13-4-1-5-14-7-9-2-3-11-10(6-9)15-12(16)8-17-11/h2-3,6,14H,1,4-5,7-8,13H2,(H,15,16)
InChIKeyTZVIHQCBRLJSRY-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.17
Rot. Bonds5

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

6-[(3-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 115197218) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 6-[(3-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(3-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one
PubChem CID115197218
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name6-[(3-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one
SMILESNCCCNCc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C12H17N3OS/c13-4-1-5-14-7-9-2-3-11-10(6-9)15-12(16)8-17-11/h2-3,6,14H,1,4-5,7-8,13H2,(H,15,16)
InChIKeyTZVIHQCBRLJSRY-UHFFFAOYSA-N
XLogP1.17
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.17
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-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 115195329
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-(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
3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethylamino]propanenitrile
CID 115231132

Frequently Asked Questions

What is the IUPAC name of 6-[(3-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(3-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one (CID 115197218) is 6-[(3-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(3-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(3-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one is NCCCNCc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-[(3-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is TZVIHQCBRLJSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c13-4-1-5-14-7-9-2-3-11-10(6-9)15-12(16)8-17-11/h2-3,6,14H,1,4-5,7-8,13H2,(H,15,16).
What are the key properties of 6-[(3-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one?
6-[(3-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 251.35 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 115197218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).