(4-acetamido-2,5-dimethylphenyl) thiocyanate

C11H12N2OS — CID 12771494

IUPAC(4-acetamido-2,5-dimethylphenyl) thiocyanate
SMILESCC(=O)Nc1cc(C)c(SC#N)cc1C
InChIInChI=1S/C11H12N2OS/c1-7-5-11(15-6-12)8(2)4-10(7)13-9(3)14/h4-5H,1-3H3,(H,13,14)
InChIKeyIPHKOVDYMXOQAA-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.84
Rot. Bonds2

About (4-acetamido-2,5-dimethylphenyl) thiocyanate

(4-acetamido-2,5-dimethylphenyl) thiocyanate (PubChem CID 12771494) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is (4-acetamido-2,5-dimethylphenyl) thiocyanate.

Molecular Properties

Compound Name(4-acetamido-2,5-dimethylphenyl) thiocyanate
PubChem CID12771494
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name(4-acetamido-2,5-dimethylphenyl) thiocyanate
SMILESCC(=O)Nc1cc(C)c(SC#N)cc1C
InChIInChI=1S/C11H12N2OS/c1-7-5-11(15-6-12)8(2)4-10(7)13-9(3)14/h4-5H,1-3H3,(H,13,14)
InChIKeyIPHKOVDYMXOQAA-UHFFFAOYSA-N
XLogP2.84
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetamido-2,5-dimethylphenyl) thiocyanate?
The IUPAC name of (4-acetamido-2,5-dimethylphenyl) thiocyanate (CID 12771494) is (4-acetamido-2,5-dimethylphenyl) thiocyanate.
What is the SMILES notation for (4-acetamido-2,5-dimethylphenyl) thiocyanate?
The canonical SMILES for (4-acetamido-2,5-dimethylphenyl) thiocyanate is CC(=O)Nc1cc(C)c(SC#N)cc1C.
What is the InChIKey of (4-acetamido-2,5-dimethylphenyl) thiocyanate?
The InChIKey is IPHKOVDYMXOQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-7-5-11(15-6-12)8(2)4-10(7)13-9(3)14/h4-5H,1-3H3,(H,13,14).
What are the key properties of (4-acetamido-2,5-dimethylphenyl) thiocyanate?
(4-acetamido-2,5-dimethylphenyl) thiocyanate has a molecular weight of 220.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-2,5-dimethylphenyl) thiocyanate is sourced from PubChem (CID 12771494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).