methyl-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyanamide

C12H13N3OS — CID 117043536

IUPACmethyl-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyanamide
SMILESCN(C#N)CCc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C12H13N3OS/c1-15(8-13)5-4-9-2-3-11-10(6-9)14-12(16)7-17-11/h2-3,6H,4-5,7H2,1H3,(H,14,16)
InChIKeyWQHVLDKCWNCDKE-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.69
Rot. Bonds3

About methyl-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyanamide

methyl-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyanamide (PubChem CID 117043536) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is methyl-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyanamide.

Molecular Properties

Compound Namemethyl-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyanamide
PubChem CID117043536
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Namemethyl-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyanamide
SMILESCN(C#N)CCc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C12H13N3OS/c1-15(8-13)5-4-9-2-3-11-10(6-9)14-12(16)7-17-11/h2-3,6H,4-5,7H2,1H3,(H,14,16)
InChIKeyWQHVLDKCWNCDKE-UHFFFAOYSA-N
XLogP1.69
TPSA56.13 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 ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyanamide?
The IUPAC name of methyl-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyanamide (CID 117043536) is methyl-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyanamide.
What is the SMILES notation for methyl-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyanamide?
The canonical SMILES for methyl-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyanamide is CN(C#N)CCc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of methyl-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyanamide?
The InChIKey is WQHVLDKCWNCDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-15(8-13)5-4-9-2-3-11-10(6-9)14-12(16)7-17-11/h2-3,6H,4-5,7H2,1H3,(H,14,16).
What are the key properties of methyl-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyanamide?
methyl-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyanamide has a molecular weight of 247.32 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyanamide is sourced from PubChem (CID 117043536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).