[3-(2-amino-2-oxoethyl)thiophen-2-yl] thiocyanate

C7H6N2OS2 — CID 91033571

IUPAC[3-(2-amino-2-oxoethyl)thiophen-2-yl] thiocyanate
SMILESN#CSc1sccc1CC(N)=O
InChIInChI=1S/C7H6N2OS2/c8-4-12-7-5(1-2-11-7)3-6(9)10/h1-2H,3H2,(H2,9,10)
InChIKeyINMVKKUZOPGBCF-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.35
Rot. Bonds3

About [3-(2-amino-2-oxoethyl)thiophen-2-yl] thiocyanate

[3-(2-amino-2-oxoethyl)thiophen-2-yl] thiocyanate (PubChem CID 91033571) has the molecular formula C7H6N2OS2 and a molecular weight of 198.27 g/mol. Its IUPAC name is [3-(2-amino-2-oxoethyl)thiophen-2-yl] thiocyanate.

Molecular Properties

Compound Name[3-(2-amino-2-oxoethyl)thiophen-2-yl] thiocyanate
PubChem CID91033571
Molecular FormulaC7H6N2OS2
Molecular Weight198.27 g/mol
Exact Mass197.99
IUPAC Name[3-(2-amino-2-oxoethyl)thiophen-2-yl] thiocyanate
SMILESN#CSc1sccc1CC(N)=O
InChIInChI=1S/C7H6N2OS2/c8-4-12-7-5(1-2-11-7)3-6(9)10/h1-2H,3H2,(H2,9,10)
InChIKeyINMVKKUZOPGBCF-UHFFFAOYSA-N
XLogP1.35
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [3-(2-amino-2-oxoethyl)thiophen-2-yl] thiocyanate?
The IUPAC name of [3-(2-amino-2-oxoethyl)thiophen-2-yl] thiocyanate (CID 91033571) is [3-(2-amino-2-oxoethyl)thiophen-2-yl] thiocyanate.
What is the SMILES notation for [3-(2-amino-2-oxoethyl)thiophen-2-yl] thiocyanate?
The canonical SMILES for [3-(2-amino-2-oxoethyl)thiophen-2-yl] thiocyanate is N#CSc1sccc1CC(N)=O.
What is the InChIKey of [3-(2-amino-2-oxoethyl)thiophen-2-yl] thiocyanate?
The InChIKey is INMVKKUZOPGBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS2/c8-4-12-7-5(1-2-11-7)3-6(9)10/h1-2H,3H2,(H2,9,10).
What are the key properties of [3-(2-amino-2-oxoethyl)thiophen-2-yl] thiocyanate?
[3-(2-amino-2-oxoethyl)thiophen-2-yl] thiocyanate has a molecular weight of 198.27 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-2-oxoethyl)thiophen-2-yl] thiocyanate is sourced from PubChem (CID 91033571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).