(4-amino-3-ethylphenyl) thiocyanate

C9H10N2S — CID 2410351

IUPAC(4-amino-3-ethylphenyl) thiocyanate
SMILESCCc1cc(SC#N)ccc1N
InChIInChI=1S/C9H10N2S/c1-2-7-5-8(12-6-10)3-4-9(7)11/h3-5H,2,11H2,1H3
InChIKeyMYASWBMTJGBRHC-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.40
Rot. Bonds2

About (4-amino-3-ethylphenyl) thiocyanate

(4-amino-3-ethylphenyl) thiocyanate (PubChem CID 2410351) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is (4-amino-3-ethylphenyl) thiocyanate.

Molecular Properties

Compound Name(4-amino-3-ethylphenyl) thiocyanate
PubChem CID2410351
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name(4-amino-3-ethylphenyl) thiocyanate
SMILESCCc1cc(SC#N)ccc1N
InChIInChI=1S/C9H10N2S/c1-2-7-5-8(12-6-10)3-4-9(7)11/h3-5H,2,11H2,1H3
InChIKeyMYASWBMTJGBRHC-UHFFFAOYSA-N
XLogP2.40
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.40
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-ethylphenyl) thiocyanate?
The IUPAC name of (4-amino-3-ethylphenyl) thiocyanate (CID 2410351) is (4-amino-3-ethylphenyl) thiocyanate.
What is the SMILES notation for (4-amino-3-ethylphenyl) thiocyanate?
The canonical SMILES for (4-amino-3-ethylphenyl) thiocyanate is CCc1cc(SC#N)ccc1N.
What is the InChIKey of (4-amino-3-ethylphenyl) thiocyanate?
The InChIKey is MYASWBMTJGBRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-2-7-5-8(12-6-10)3-4-9(7)11/h3-5H,2,11H2,1H3.
What are the key properties of (4-amino-3-ethylphenyl) thiocyanate?
(4-amino-3-ethylphenyl) thiocyanate has a molecular weight of 178.26 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-ethylphenyl) thiocyanate is sourced from PubChem (CID 2410351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).