[4-(formamidomethyl)phenyl] thiocyanate

C9H8N2OS — CID 143901913

IUPAC[4-(formamidomethyl)phenyl] thiocyanate
SMILESN#CSc1ccc(CNC=O)cc1
InChIInChI=1S/C9H8N2OS/c10-6-13-9-3-1-8(2-4-9)5-11-7-12/h1-4,7H,5H2,(H,11,12)
InChIKeyPLVHFRKSGLWXAO-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.51
Rot. Bonds4

About [4-(formamidomethyl)phenyl] thiocyanate

[4-(formamidomethyl)phenyl] thiocyanate (PubChem CID 143901913) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is [4-(formamidomethyl)phenyl] thiocyanate.

Molecular Properties

Compound Name[4-(formamidomethyl)phenyl] thiocyanate
PubChem CID143901913
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name[4-(formamidomethyl)phenyl] thiocyanate
SMILESN#CSc1ccc(CNC=O)cc1
InChIInChI=1S/C9H8N2OS/c10-6-13-9-3-1-8(2-4-9)5-11-7-12/h1-4,7H,5H2,(H,11,12)
InChIKeyPLVHFRKSGLWXAO-UHFFFAOYSA-N
XLogP1.51
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(formamidomethyl)phenyl] thiocyanate?
The IUPAC name of [4-(formamidomethyl)phenyl] thiocyanate (CID 143901913) is [4-(formamidomethyl)phenyl] thiocyanate.
What is the SMILES notation for [4-(formamidomethyl)phenyl] thiocyanate?
The canonical SMILES for [4-(formamidomethyl)phenyl] thiocyanate is N#CSc1ccc(CNC=O)cc1.
What is the InChIKey of [4-(formamidomethyl)phenyl] thiocyanate?
The InChIKey is PLVHFRKSGLWXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c10-6-13-9-3-1-8(2-4-9)5-11-7-12/h1-4,7H,5H2,(H,11,12).
What are the key properties of [4-(formamidomethyl)phenyl] thiocyanate?
[4-(formamidomethyl)phenyl] thiocyanate has a molecular weight of 192.24 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(formamidomethyl)phenyl] thiocyanate is sourced from PubChem (CID 143901913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).