6-amino-4-(3-aminopropyl)-2-methyl-1,4-benzothiazin-3-one

C12H17N3OS — CID 115197127

IUPAC6-amino-4-(3-aminopropyl)-2-methyl-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(N)cc2N(CCCN)C1=O
InChIInChI=1S/C12H17N3OS/c1-8-12(16)15(6-2-5-13)10-7-9(14)3-4-11(10)17-8/h3-4,7-8H,2,5-6,13-14H2,1H3
InChIKeyKTAIRNUETRPKMA-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.44
Rot. Bonds3

About 6-amino-4-(3-aminopropyl)-2-methyl-1,4-benzothiazin-3-one

6-amino-4-(3-aminopropyl)-2-methyl-1,4-benzothiazin-3-one (PubChem CID 115197127) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 6-amino-4-(3-aminopropyl)-2-methyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-amino-4-(3-aminopropyl)-2-methyl-1,4-benzothiazin-3-one
PubChem CID115197127
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name6-amino-4-(3-aminopropyl)-2-methyl-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(N)cc2N(CCCN)C1=O
InChIInChI=1S/C12H17N3OS/c1-8-12(16)15(6-2-5-13)10-7-9(14)3-4-11(10)17-8/h3-4,7-8H,2,5-6,13-14H2,1H3
InChIKeyKTAIRNUETRPKMA-UHFFFAOYSA-N
XLogP1.44
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-(hydrazinylmethyl)-2-methyl-1,4-benzothiazin-3-one
CID 115260501
6-amino-4-[(2-fluorophenyl)methyl]-2-methyl-1,4-benzothiazin-3-one
CID 84615627
6-(2-aminoethyl)-4-ethyl-2-methyl-1,4-benzothiazin-3-one
CID 115259519
6-(aminomethyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzothiazin-3-one
CID 115216197
3-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
CID 84615540
4-(3-hydroxypropyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one
CID 115216781
6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one
CID 115201020
6-amino-2-ethyl-4-(2-hydroxyethyl)-1,4-benzothiazin-3-one
CID 84615651
6-amino-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one
CID 84615669
2-methyl-6-(methylamino)-4-(2-sulfanylethyl)-1,4-benzothiazin-3-one
CID 115223847
4-(2-hydroxyethyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one
CID 115216152
7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one
CID 84615543

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(3-aminopropyl)-2-methyl-1,4-benzothiazin-3-one?
The IUPAC name of 6-amino-4-(3-aminopropyl)-2-methyl-1,4-benzothiazin-3-one (CID 115197127) is 6-amino-4-(3-aminopropyl)-2-methyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-amino-4-(3-aminopropyl)-2-methyl-1,4-benzothiazin-3-one?
The canonical SMILES for 6-amino-4-(3-aminopropyl)-2-methyl-1,4-benzothiazin-3-one is CC1Sc2ccc(N)cc2N(CCCN)C1=O.
What is the InChIKey of 6-amino-4-(3-aminopropyl)-2-methyl-1,4-benzothiazin-3-one?
The InChIKey is KTAIRNUETRPKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-8-12(16)15(6-2-5-13)10-7-9(14)3-4-11(10)17-8/h3-4,7-8H,2,5-6,13-14H2,1H3.
What are the key properties of 6-amino-4-(3-aminopropyl)-2-methyl-1,4-benzothiazin-3-one?
6-amino-4-(3-aminopropyl)-2-methyl-1,4-benzothiazin-3-one has a molecular weight of 251.35 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(3-aminopropyl)-2-methyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 115197127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).