(4-sulfanylidene-3,1-benzothiazin-2-yl) thiocyanate

C9H4N2S3 — CID 54217213

IUPAC(4-sulfanylidene-3,1-benzothiazin-2-yl) thiocyanate
SMILESN#CSc1nc2ccccc2c(=S)s1
InChIInChI=1S/C9H4N2S3/c10-5-13-9-11-7-4-2-1-3-6(7)8(12)14-9/h1-4H
InChIKeyQAAYQUWLDDDJFC-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.60
Rot. Bonds1

About (4-sulfanylidene-3,1-benzothiazin-2-yl) thiocyanate

(4-sulfanylidene-3,1-benzothiazin-2-yl) thiocyanate (PubChem CID 54217213) has the molecular formula C9H4N2S3 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4-sulfanylidene-3,1-benzothiazin-2-yl) thiocyanate.

Molecular Properties

Compound Name(4-sulfanylidene-3,1-benzothiazin-2-yl) thiocyanate
PubChem CID54217213
Molecular FormulaC9H4N2S3
Molecular Weight236.35 g/mol
Exact Mass235.95
IUPAC Name(4-sulfanylidene-3,1-benzothiazin-2-yl) thiocyanate
SMILESN#CSc1nc2ccccc2c(=S)s1
InChIInChI=1S/C9H4N2S3/c10-5-13-9-11-7-4-2-1-3-6(7)8(12)14-9/h1-4H
InChIKeyQAAYQUWLDDDJFC-UHFFFAOYSA-N
XLogP3.60
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Methylphenyl isothiocyanate
CID 69195
2-Cyanophenyl isothiocyanate
CID 144947
4H-3,1-Benzothiazin-2-amine
CID 284056
2-(cyclohexyldisulfanyl)-4H-3,1-benzothiazine
CID 71562817
Tolylene-2,6-diisothiocyanate
CID 4304043
2-Phenyl-4H-3,1-benzothiazine-4-thione
CID 317356
4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)benzonitrile
CID 8006754
1-Isothiocyanato-2-(2-phenylethenyl)benzene
CID 283156
Stilbene isothiocyanate
CID 5945553
4H-3,1-Benzothiazine-4-thione
CID 12230825
Methylene diphenyl isothiocyanate
CID 18504385
4H-3,1-benzothiazine
CID 19806564

Frequently Asked Questions

What is the IUPAC name of (4-sulfanylidene-3,1-benzothiazin-2-yl) thiocyanate?
The IUPAC name of (4-sulfanylidene-3,1-benzothiazin-2-yl) thiocyanate (CID 54217213) is (4-sulfanylidene-3,1-benzothiazin-2-yl) thiocyanate.
What is the SMILES notation for (4-sulfanylidene-3,1-benzothiazin-2-yl) thiocyanate?
The canonical SMILES for (4-sulfanylidene-3,1-benzothiazin-2-yl) thiocyanate is N#CSc1nc2ccccc2c(=S)s1.
What is the InChIKey of (4-sulfanylidene-3,1-benzothiazin-2-yl) thiocyanate?
The InChIKey is QAAYQUWLDDDJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N2S3/c10-5-13-9-11-7-4-2-1-3-6(7)8(12)14-9/h1-4H.
What are the key properties of (4-sulfanylidene-3,1-benzothiazin-2-yl) thiocyanate?
(4-sulfanylidene-3,1-benzothiazin-2-yl) thiocyanate has a molecular weight of 236.35 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfanylidene-3,1-benzothiazin-2-yl) thiocyanate is sourced from PubChem (CID 54217213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).