(5-nitrofuran-2-yl) thiocyanate

C5H2N2O3S — CID 71338017

IUPAC(5-nitrofuran-2-yl) thiocyanate
SMILESN#CSc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C5H2N2O3S/c6-3-11-5-2-1-4(10-5)7(8)9/h1-2H
InChIKeyFAVLTZDNJZMDOG-UHFFFAOYSA-N
MW170.15 g/mol
LogP1.76
Rot. Bonds2

About (5-nitrofuran-2-yl) thiocyanate

(5-nitrofuran-2-yl) thiocyanate (PubChem CID 71338017) has the molecular formula C5H2N2O3S and a molecular weight of 170.15 g/mol. Its IUPAC name is (5-nitrofuran-2-yl) thiocyanate.

Molecular Properties

Compound Name(5-nitrofuran-2-yl) thiocyanate
PubChem CID71338017
Molecular FormulaC5H2N2O3S
Molecular Weight170.15 g/mol
Exact Mass169.98
IUPAC Name(5-nitrofuran-2-yl) thiocyanate
SMILESN#CSc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C5H2N2O3S/c6-3-11-5-2-1-4(10-5)7(8)9/h1-2H
InChIKeyFAVLTZDNJZMDOG-UHFFFAOYSA-N
XLogP1.76
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.15
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5-nitrofuran-2-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

4-[(5-nitrofuran-2-yl)methoxy]benzonitrile
CID 43143176
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
bis(5-nitrofuran-2-carboxylate);oxygen(2-);vanadium(4+)
CID 71731103
(5-nitrofuran-2-yl)methanamine
CID 13211642
N,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide
CID 3312705
2-(4-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
CID 43334245
2-(2-chloroethynyl)-5-nitrofuran
CID 21434741
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
2-isocyanato-5-nitrofuran
CID 21494134
2-(1-bromoethenyl)-5-nitrofuran
CID 151316917
5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43790290
2-(2-methylphenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
CID 43333925

Frequently Asked Questions

What is the IUPAC name of (5-nitrofuran-2-yl) thiocyanate?
The IUPAC name of (5-nitrofuran-2-yl) thiocyanate (CID 71338017) is (5-nitrofuran-2-yl) thiocyanate.
What is the SMILES notation for (5-nitrofuran-2-yl) thiocyanate?
The canonical SMILES for (5-nitrofuran-2-yl) thiocyanate is N#CSc1ccc([N+](=O)[O-])o1.
What is the InChIKey of (5-nitrofuran-2-yl) thiocyanate?
The InChIKey is FAVLTZDNJZMDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N2O3S/c6-3-11-5-2-1-4(10-5)7(8)9/h1-2H.
What are the key properties of (5-nitrofuran-2-yl) thiocyanate?
(5-nitrofuran-2-yl) thiocyanate has a molecular weight of 170.15 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrofuran-2-yl) thiocyanate is sourced from PubChem (CID 71338017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).