(4-amino-3-phenylphenyl) thiocyanate

C13H10N2S — CID 19089244

IUPAC(4-amino-3-phenylphenyl) thiocyanate
SMILESN#CSc1ccc(N)c(-c2ccccc2)c1
InChIInChI=1S/C13H10N2S/c14-9-16-11-6-7-13(15)12(8-11)10-4-2-1-3-5-10/h1-8H,15H2
InChIKeyWZKGGCYXLOPLMA-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.51
Rot. Bonds2

About (4-amino-3-phenylphenyl) thiocyanate

(4-amino-3-phenylphenyl) thiocyanate (PubChem CID 19089244) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is (4-amino-3-phenylphenyl) thiocyanate.

Molecular Properties

Compound Name(4-amino-3-phenylphenyl) thiocyanate
PubChem CID19089244
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name(4-amino-3-phenylphenyl) thiocyanate
SMILESN#CSc1ccc(N)c(-c2ccccc2)c1
InChIInChI=1S/C13H10N2S/c14-9-16-11-6-7-13(15)12(8-11)10-4-2-1-3-5-10/h1-8H,15H2
InChIKeyWZKGGCYXLOPLMA-UHFFFAOYSA-N
XLogP3.51
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-3-phenylphenyl) thiocyanate?
The IUPAC name of (4-amino-3-phenylphenyl) thiocyanate (CID 19089244) is (4-amino-3-phenylphenyl) thiocyanate.
What is the SMILES notation for (4-amino-3-phenylphenyl) thiocyanate?
The canonical SMILES for (4-amino-3-phenylphenyl) thiocyanate is N#CSc1ccc(N)c(-c2ccccc2)c1.
What is the InChIKey of (4-amino-3-phenylphenyl) thiocyanate?
The InChIKey is WZKGGCYXLOPLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c14-9-16-11-6-7-13(15)12(8-11)10-4-2-1-3-5-10/h1-8H,15H2.
What are the key properties of (4-amino-3-phenylphenyl) thiocyanate?
(4-amino-3-phenylphenyl) thiocyanate has a molecular weight of 226.30 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-phenylphenyl) thiocyanate is sourced from PubChem (CID 19089244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).