2-[6-(2-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]acetonitrile

C12H13N3OS — CID 115131264

IUPAC2-[6-(2-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]acetonitrile
SMILESN#CCN1C(=O)CSc2ccc(CCN)cc21
InChIInChI=1S/C12H13N3OS/c13-4-3-9-1-2-11-10(7-9)15(6-5-14)12(16)8-17-11/h1-2,7H,3-4,6,8,13H2
InChIKeyCGAUSQNACITDID-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.15
Rot. Bonds3

About 2-[6-(2-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]acetonitrile

2-[6-(2-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]acetonitrile (PubChem CID 115131264) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[6-(2-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(2-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]acetonitrile
PubChem CID115131264
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name2-[6-(2-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]acetonitrile
SMILESN#CCN1C(=O)CSc2ccc(CCN)cc21
InChIInChI=1S/C12H13N3OS/c13-4-3-9-1-2-11-10(7-9)15(6-5-14)12(16)8-17-11/h1-2,7H,3-4,6,8,13H2
InChIKeyCGAUSQNACITDID-UHFFFAOYSA-N
XLogP1.15
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile
CID 84616133
6-(aminomethyl)-4-(sulfanylmethyl)-1,4-benzothiazin-3-one
CID 115227964
6-(aminomethyl)-4-(chloromethyl)-1,4-benzothiazin-3-one
CID 115263062
4-(2-aminoethyl)-6-(methylamino)-1,4-benzothiazin-3-one
CID 115195267
6-(2-aminoethyl)-4-ethyl-2-methyl-1,4-benzothiazin-3-one
CID 115259519
4-(2-aminoethyl)-1,4-benzothiazin-3-one
CID 29021484
6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile
CID 117043158
4-methyl-6-[2-(methylamino)ethyl]-1,4-benzothiazin-3-one
CID 117043792
6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one
CID 115215433
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338795
6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide
CID 115172522
6-bromo-4-ethyl-1,4-benzothiazin-3-one
CID 84615722

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]acetonitrile?
The IUPAC name of 2-[6-(2-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]acetonitrile (CID 115131264) is 2-[6-(2-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]acetonitrile.
What is the SMILES notation for 2-[6-(2-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]acetonitrile?
The canonical SMILES for 2-[6-(2-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]acetonitrile is N#CCN1C(=O)CSc2ccc(CCN)cc21.
What is the InChIKey of 2-[6-(2-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]acetonitrile?
The InChIKey is CGAUSQNACITDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c13-4-3-9-1-2-11-10(7-9)15(6-5-14)12(16)8-17-11/h1-2,7H,3-4,6,8,13H2.
What are the key properties of 2-[6-(2-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]acetonitrile?
2-[6-(2-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]acetonitrile has a molecular weight of 247.32 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]acetonitrile is sourced from PubChem (CID 115131264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).