6-amino-4-(4-aminobutan-2-yl)-1,4-benzothiazin-3-one

C12H17N3OS — CID 117040210

IUPAC6-amino-4-(4-aminobutan-2-yl)-1,4-benzothiazin-3-one
SMILESCC(CCN)N1C(=O)CSc2ccc(N)cc21
InChIInChI=1S/C12H17N3OS/c1-8(4-5-13)15-10-6-9(14)2-3-11(10)17-7-12(15)16/h2-3,6,8H,4-5,7,13-14H2,1H3
InChIKeyMBEDFPMYJFWTCU-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.44
Rot. Bonds3

About 6-amino-4-(4-aminobutan-2-yl)-1,4-benzothiazin-3-one

6-amino-4-(4-aminobutan-2-yl)-1,4-benzothiazin-3-one (PubChem CID 117040210) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 6-amino-4-(4-aminobutan-2-yl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-amino-4-(4-aminobutan-2-yl)-1,4-benzothiazin-3-one
PubChem CID117040210
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name6-amino-4-(4-aminobutan-2-yl)-1,4-benzothiazin-3-one
SMILESCC(CCN)N1C(=O)CSc2ccc(N)cc21
InChIInChI=1S/C12H17N3OS/c1-8(4-5-13)15-10-6-9(14)2-3-11(10)17-7-12(15)16/h2-3,6,8H,4-5,7,13-14H2,1H3
InChIKeyMBEDFPMYJFWTCU-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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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-aminobutan-2-yl)-1,4-benzothiazin-3-one?
The IUPAC name of 6-amino-4-(4-aminobutan-2-yl)-1,4-benzothiazin-3-one (CID 117040210) is 6-amino-4-(4-aminobutan-2-yl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-amino-4-(4-aminobutan-2-yl)-1,4-benzothiazin-3-one?
The canonical SMILES for 6-amino-4-(4-aminobutan-2-yl)-1,4-benzothiazin-3-one is CC(CCN)N1C(=O)CSc2ccc(N)cc21.
What is the InChIKey of 6-amino-4-(4-aminobutan-2-yl)-1,4-benzothiazin-3-one?
The InChIKey is MBEDFPMYJFWTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-8(4-5-13)15-10-6-9(14)2-3-11(10)17-7-12(15)16/h2-3,6,8H,4-5,7,13-14H2,1H3.
What are the key properties of 6-amino-4-(4-aminobutan-2-yl)-1,4-benzothiazin-3-one?
6-amino-4-(4-aminobutan-2-yl)-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-(4-aminobutan-2-yl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 117040210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).