4-[methyl-(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butanenitrile

C13H15N3OS — CID 115231603

IUPAC4-[methyl-(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butanenitrile
SMILESCN(CCCC#N)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C13H15N3OS/c1-16(7-3-2-6-14)10-4-5-12-11(8-10)15-13(17)9-18-12/h4-5,8H,2-3,7,9H2,1H3,(H,15,17)
InChIKeyRYGPUYAMHVTMGX-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.47
Rot. Bonds4

About 4-[methyl-(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butanenitrile

4-[methyl-(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butanenitrile (PubChem CID 115231603) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-[methyl-(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butanenitrile.

Molecular Properties

Compound Name4-[methyl-(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butanenitrile
PubChem CID115231603
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name4-[methyl-(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butanenitrile
SMILESCN(CCCC#N)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C13H15N3OS/c1-16(7-3-2-6-14)10-4-5-12-11(8-10)15-13(17)9-18-12/h4-5,8H,2-3,7,9H2,1H3,(H,15,17)
InChIKeyRYGPUYAMHVTMGX-UHFFFAOYSA-N
XLogP2.47
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butanenitrile?
The IUPAC name of 4-[methyl-(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butanenitrile (CID 115231603) is 4-[methyl-(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butanenitrile.
What is the SMILES notation for 4-[methyl-(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butanenitrile?
The canonical SMILES for 4-[methyl-(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butanenitrile is CN(CCCC#N)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 4-[methyl-(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butanenitrile?
The InChIKey is RYGPUYAMHVTMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-16(7-3-2-6-14)10-4-5-12-11(8-10)15-13(17)9-18-12/h4-5,8H,2-3,7,9H2,1H3,(H,15,17).
What are the key properties of 4-[methyl-(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butanenitrile?
4-[methyl-(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butanenitrile has a molecular weight of 261.35 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butanenitrile is sourced from PubChem (CID 115231603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).