(2-oxo-4-thiophen-2-yl-3H-1,3-thiazol-5-yl) thiocyanate

C8H4N2OS3 — CID 14183492

IUPAC(2-oxo-4-thiophen-2-yl-3H-1,3-thiazol-5-yl) thiocyanate
SMILESN#CSc1sc(=O)[nH]c1-c1cccs1
InChIInChI=1S/C8H4N2OS3/c9-4-13-7-6(10-8(11)14-7)5-2-1-3-12-5/h1-3H,(H,10,11)
InChIKeyZBSSLXRNNHGJKY-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.74
Rot. Bonds2

About (2-oxo-4-thiophen-2-yl-3H-1,3-thiazol-5-yl) thiocyanate

(2-oxo-4-thiophen-2-yl-3H-1,3-thiazol-5-yl) thiocyanate (PubChem CID 14183492) has the molecular formula C8H4N2OS3 and a molecular weight of 240.33 g/mol. Its IUPAC name is (2-oxo-4-thiophen-2-yl-3H-1,3-thiazol-5-yl) thiocyanate.

Molecular Properties

Compound Name(2-oxo-4-thiophen-2-yl-3H-1,3-thiazol-5-yl) thiocyanate
PubChem CID14183492
Molecular FormulaC8H4N2OS3
Molecular Weight240.33 g/mol
Exact Mass239.95
IUPAC Name(2-oxo-4-thiophen-2-yl-3H-1,3-thiazol-5-yl) thiocyanate
SMILESN#CSc1sc(=O)[nH]c1-c1cccs1
InChIInChI=1S/C8H4N2OS3/c9-4-13-7-6(10-8(11)14-7)5-2-1-3-12-5/h1-3H,(H,10,11)
InChIKeyZBSSLXRNNHGJKY-UHFFFAOYSA-N
XLogP2.74
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-oxo-4-thiophen-2-yl-3H-1,3-thiazol-5-yl) thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-oxo-4-thiophen-2-yl-3H-1,3-thiazole-5-carboxylic acid
CID 83494071
4-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-2-one
CID 121206455
2-sulfanylidene-6-thiophen-2-yl-1,3-thiazin-4-one
CID 760085
5-oxo-2-sulfanylidene-4-thiophen-2-yl-1H-indeno[1,2-b]pyridine-3-carbonitrile
CID 10687171
acetonitrile;2-thiophen-2-yl-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione
CID 175553313
4,5-dithiophen-2-yl-1,3-dithiol-2-one
CID 15811354
3-hydroxy-6-oxo-1-phenyl-4-thiophen-2-yl-2H-cyclopenta[c]pyrrole-5-carbonitrile
CID 136734593
5-thiophen-2-ylthiophene-2-carbonitrile
CID 2739839
6-chloro-5-thiophen-2-yl-1H-pyrimidine-2,4-dione
CID 23648522
3-nitro-2-thiophen-2-yl-1H-indole
CID 102172712
9-chloro-1-methyl-2-thiophen-2-yl-3,6-dihydropyrrolo[3,2-f]quinolin-7-one
CID 15979817
2-[(2-thiophen-2-yl-1H-indol-3-yl)sulfanyl]acetic acid
CID 674281

Frequently Asked Questions

What is the IUPAC name of (2-oxo-4-thiophen-2-yl-3H-1,3-thiazol-5-yl) thiocyanate?
The IUPAC name of (2-oxo-4-thiophen-2-yl-3H-1,3-thiazol-5-yl) thiocyanate (CID 14183492) is (2-oxo-4-thiophen-2-yl-3H-1,3-thiazol-5-yl) thiocyanate.
What is the SMILES notation for (2-oxo-4-thiophen-2-yl-3H-1,3-thiazol-5-yl) thiocyanate?
The canonical SMILES for (2-oxo-4-thiophen-2-yl-3H-1,3-thiazol-5-yl) thiocyanate is N#CSc1sc(=O)[nH]c1-c1cccs1.
What is the InChIKey of (2-oxo-4-thiophen-2-yl-3H-1,3-thiazol-5-yl) thiocyanate?
The InChIKey is ZBSSLXRNNHGJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2OS3/c9-4-13-7-6(10-8(11)14-7)5-2-1-3-12-5/h1-3H,(H,10,11).
What are the key properties of (2-oxo-4-thiophen-2-yl-3H-1,3-thiazol-5-yl) thiocyanate?
(2-oxo-4-thiophen-2-yl-3H-1,3-thiazol-5-yl) thiocyanate has a molecular weight of 240.33 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4-thiophen-2-yl-3H-1,3-thiazol-5-yl) thiocyanate is sourced from PubChem (CID 14183492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).