2-(aminomethyl)-5-tert-butyl-4H-1,4-benzothiazin-3-one

C13H18N2OS — CID 84633866

IUPAC2-(aminomethyl)-5-tert-butyl-4H-1,4-benzothiazin-3-one
SMILESCC(C)(C)c1cccc2c1NC(=O)C(CN)S2
InChIInChI=1S/C13H18N2OS/c1-13(2,3)8-5-4-6-9-11(8)15-12(16)10(7-14)17-9/h4-6,10H,7,14H2,1-3H3,(H,15,16)
InChIKeyZZPNTJDXOZPYIR-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.36
Rot. Bonds1

About 2-(aminomethyl)-5-tert-butyl-4H-1,4-benzothiazin-3-one

2-(aminomethyl)-5-tert-butyl-4H-1,4-benzothiazin-3-one (PubChem CID 84633866) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-(aminomethyl)-5-tert-butyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-(aminomethyl)-5-tert-butyl-4H-1,4-benzothiazin-3-one
PubChem CID84633866
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-(aminomethyl)-5-tert-butyl-4H-1,4-benzothiazin-3-one
SMILESCC(C)(C)c1cccc2c1NC(=O)C(CN)S2
InChIInChI=1S/C13H18N2OS/c1-13(2,3)8-5-4-6-9-11(8)15-12(16)10(7-14)17-9/h4-6,10H,7,14H2,1-3H3,(H,15,16)
InChIKeyZZPNTJDXOZPYIR-UHFFFAOYSA-N
XLogP2.36
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-tert-butyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-(aminomethyl)-5-tert-butyl-4H-1,4-benzothiazin-3-one (CID 84633866) is 2-(aminomethyl)-5-tert-butyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-(aminomethyl)-5-tert-butyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-(aminomethyl)-5-tert-butyl-4H-1,4-benzothiazin-3-one is CC(C)(C)c1cccc2c1NC(=O)C(CN)S2.
What is the InChIKey of 2-(aminomethyl)-5-tert-butyl-4H-1,4-benzothiazin-3-one?
The InChIKey is ZZPNTJDXOZPYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-13(2,3)8-5-4-6-9-11(8)15-12(16)10(7-14)17-9/h4-6,10H,7,14H2,1-3H3,(H,15,16).
What are the key properties of 2-(aminomethyl)-5-tert-butyl-4H-1,4-benzothiazin-3-one?
2-(aminomethyl)-5-tert-butyl-4H-1,4-benzothiazin-3-one has a molecular weight of 250.37 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-tert-butyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 84633866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).