(4-amino-3-ethyl-5-methylphenyl) thiocyanate

C10H12N2S — CID 2330514

IUPAC(4-amino-3-ethyl-5-methylphenyl) thiocyanate
SMILESCCc1cc(SC#N)cc(C)c1N
InChIInChI=1S/C10H12N2S/c1-3-8-5-9(13-6-11)4-7(2)10(8)12/h4-5H,3,12H2,1-2H3
InChIKeyARNYTCIHTIYQHE-UHFFFAOYSA-N
MW192.29 g/mol
LogP2.71
Rot. Bonds2

About (4-amino-3-ethyl-5-methylphenyl) thiocyanate

(4-amino-3-ethyl-5-methylphenyl) thiocyanate (PubChem CID 2330514) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is (4-amino-3-ethyl-5-methylphenyl) thiocyanate.

Molecular Properties

Compound Name(4-amino-3-ethyl-5-methylphenyl) thiocyanate
PubChem CID2330514
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name(4-amino-3-ethyl-5-methylphenyl) thiocyanate
SMILESCCc1cc(SC#N)cc(C)c1N
InChIInChI=1S/C10H12N2S/c1-3-8-5-9(13-6-11)4-7(2)10(8)12/h4-5H,3,12H2,1-2H3
InChIKeyARNYTCIHTIYQHE-UHFFFAOYSA-N
XLogP2.71
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 52.71
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-ethyl-5-methylphenyl) thiocyanate?
The IUPAC name of (4-amino-3-ethyl-5-methylphenyl) thiocyanate (CID 2330514) is (4-amino-3-ethyl-5-methylphenyl) thiocyanate.
What is the SMILES notation for (4-amino-3-ethyl-5-methylphenyl) thiocyanate?
The canonical SMILES for (4-amino-3-ethyl-5-methylphenyl) thiocyanate is CCc1cc(SC#N)cc(C)c1N.
What is the InChIKey of (4-amino-3-ethyl-5-methylphenyl) thiocyanate?
The InChIKey is ARNYTCIHTIYQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S/c1-3-8-5-9(13-6-11)4-7(2)10(8)12/h4-5H,3,12H2,1-2H3.
What are the key properties of (4-amino-3-ethyl-5-methylphenyl) thiocyanate?
(4-amino-3-ethyl-5-methylphenyl) thiocyanate has a molecular weight of 192.29 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-ethyl-5-methylphenyl) thiocyanate is sourced from PubChem (CID 2330514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).