[4-(furan-2-ylcarbamoylamino)phenyl] thiocyanate

C12H9N3O2S — CID 108868518

IUPAC[4-(furan-2-ylcarbamoylamino)phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)Nc2ccco2)cc1
InChIInChI=1S/C12H9N3O2S/c13-8-18-10-5-3-9(4-6-10)14-12(16)15-11-2-1-7-17-11/h1-7H,(H2,14,15,16)
InChIKeyCKVFQEVIXBITDT-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.50
Rot. Bonds3

About [4-(furan-2-ylcarbamoylamino)phenyl] thiocyanate

[4-(furan-2-ylcarbamoylamino)phenyl] thiocyanate (PubChem CID 108868518) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is [4-(furan-2-ylcarbamoylamino)phenyl] thiocyanate.

Molecular Properties

Compound Name[4-(furan-2-ylcarbamoylamino)phenyl] thiocyanate
PubChem CID108868518
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name[4-(furan-2-ylcarbamoylamino)phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)Nc2ccco2)cc1
InChIInChI=1S/C12H9N3O2S/c13-8-18-10-5-3-9(4-6-10)14-12(16)15-11-2-1-7-17-11/h1-7H,(H2,14,15,16)
InChIKeyCKVFQEVIXBITDT-UHFFFAOYSA-N
XLogP3.50
TPSA78.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.50
H-Bond Donors ≤ 52
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 [4-(furan-2-ylcarbamoylamino)phenyl] thiocyanate?
The IUPAC name of [4-(furan-2-ylcarbamoylamino)phenyl] thiocyanate (CID 108868518) is [4-(furan-2-ylcarbamoylamino)phenyl] thiocyanate.
What is the SMILES notation for [4-(furan-2-ylcarbamoylamino)phenyl] thiocyanate?
The canonical SMILES for [4-(furan-2-ylcarbamoylamino)phenyl] thiocyanate is N#CSc1ccc(NC(=O)Nc2ccco2)cc1.
What is the InChIKey of [4-(furan-2-ylcarbamoylamino)phenyl] thiocyanate?
The InChIKey is CKVFQEVIXBITDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c13-8-18-10-5-3-9(4-6-10)14-12(16)15-11-2-1-7-17-11/h1-7H,(H2,14,15,16).
What are the key properties of [4-(furan-2-ylcarbamoylamino)phenyl] thiocyanate?
[4-(furan-2-ylcarbamoylamino)phenyl] thiocyanate has a molecular weight of 259.29 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(furan-2-ylcarbamoylamino)phenyl] thiocyanate is sourced from PubChem (CID 108868518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).