2H-1λ4,2-benzothiazin-1-ylidenecyanamide

C9H7N3S — CID 123822383

IUPAC2H-1λ4,2-benzothiazin-1-ylidenecyanamide
SMILESN#C/N=S1\NC=Cc2ccccc21
InChIInChI=1S/C9H7N3S/c10-7-12-13-9-4-2-1-3-8(9)5-6-11-13/h1-6H,(H,11,12)
InChIKeyPSIFARSLEGYVLR-UHFFFAOYSA-N
MW189.24 g/mol
LogP1.82
Rot. Bonds

About 2H-1λ4,2-benzothiazin-1-ylidenecyanamide

2H-1λ4,2-benzothiazin-1-ylidenecyanamide (PubChem CID 123822383) has the molecular formula C9H7N3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 2H-1λ4,2-benzothiazin-1-ylidenecyanamide.

Molecular Properties

Compound Name2H-1λ4,2-benzothiazin-1-ylidenecyanamide
PubChem CID123822383
Molecular FormulaC9H7N3S
Molecular Weight189.24 g/mol
Exact Mass189.04
IUPAC Name2H-1λ4,2-benzothiazin-1-ylidenecyanamide
SMILESN#C/N=S1\NC=Cc2ccccc21
InChIInChI=1S/C9H7N3S/c10-7-12-13-9-4-2-1-3-8(9)5-6-11-13/h1-6H,(H,11,12)
InChIKeyPSIFARSLEGYVLR-UHFFFAOYSA-N
XLogP1.82
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-1λ4,2-benzothiazin-1-ylidenecyanamide?
The IUPAC name of 2H-1λ4,2-benzothiazin-1-ylidenecyanamide (CID 123822383) is 2H-1λ4,2-benzothiazin-1-ylidenecyanamide.
What is the SMILES notation for 2H-1λ4,2-benzothiazin-1-ylidenecyanamide?
The canonical SMILES for 2H-1λ4,2-benzothiazin-1-ylidenecyanamide is N#C/N=S1\NC=Cc2ccccc21.
What is the InChIKey of 2H-1λ4,2-benzothiazin-1-ylidenecyanamide?
The InChIKey is PSIFARSLEGYVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S/c10-7-12-13-9-4-2-1-3-8(9)5-6-11-13/h1-6H,(H,11,12).
What are the key properties of 2H-1λ4,2-benzothiazin-1-ylidenecyanamide?
2H-1λ4,2-benzothiazin-1-ylidenecyanamide has a molecular weight of 189.24 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1λ4,2-benzothiazin-1-ylidenecyanamide is sourced from PubChem (CID 123822383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).