(4-amino-3,5-diethylphenyl) thiocyanate

C11H14N2S — CID 2487666

IUPAC(4-amino-3,5-diethylphenyl) thiocyanate
SMILESCCc1cc(SC#N)cc(CC)c1N
InChIInChI=1S/C11H14N2S/c1-3-8-5-10(14-7-12)6-9(4-2)11(8)13/h5-6H,3-4,13H2,1-2H3
InChIKeyVEJZYNJKGCWYKE-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.97
Rot. Bonds3

About (4-amino-3,5-diethylphenyl) thiocyanate

(4-amino-3,5-diethylphenyl) thiocyanate (PubChem CID 2487666) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is (4-amino-3,5-diethylphenyl) thiocyanate.

Molecular Properties

Compound Name(4-amino-3,5-diethylphenyl) thiocyanate
PubChem CID2487666
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name(4-amino-3,5-diethylphenyl) thiocyanate
SMILESCCc1cc(SC#N)cc(CC)c1N
InChIInChI=1S/C11H14N2S/c1-3-8-5-10(14-7-12)6-9(4-2)11(8)13/h5-6H,3-4,13H2,1-2H3
InChIKeyVEJZYNJKGCWYKE-UHFFFAOYSA-N
XLogP2.97
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.97
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-3,5-diethylphenyl) thiocyanate?
The IUPAC name of (4-amino-3,5-diethylphenyl) thiocyanate (CID 2487666) is (4-amino-3,5-diethylphenyl) thiocyanate.
What is the SMILES notation for (4-amino-3,5-diethylphenyl) thiocyanate?
The canonical SMILES for (4-amino-3,5-diethylphenyl) thiocyanate is CCc1cc(SC#N)cc(CC)c1N.
What is the InChIKey of (4-amino-3,5-diethylphenyl) thiocyanate?
The InChIKey is VEJZYNJKGCWYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-3-8-5-10(14-7-12)6-9(4-2)11(8)13/h5-6H,3-4,13H2,1-2H3.
What are the key properties of (4-amino-3,5-diethylphenyl) thiocyanate?
(4-amino-3,5-diethylphenyl) thiocyanate has a molecular weight of 206.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,5-diethylphenyl) thiocyanate is sourced from PubChem (CID 2487666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).