(2-acetyl-4-amino-5-fluorophenyl) thiocyanate

C9H7FN2OS — CID 12056831

IUPAC(2-acetyl-4-amino-5-fluorophenyl) thiocyanate
SMILESCC(=O)c1cc(N)c(F)cc1SC#N
InChIInChI=1S/C9H7FN2OS/c1-5(13)6-2-8(12)7(10)3-9(6)14-4-11/h2-3H,12H2,1H3
InChIKeyAMSQDPBABYOYNA-UHFFFAOYSA-N
MW210.23 g/mol
LogP2.18
Rot. Bonds2

About (2-acetyl-4-amino-5-fluorophenyl) thiocyanate

(2-acetyl-4-amino-5-fluorophenyl) thiocyanate (PubChem CID 12056831) has the molecular formula C9H7FN2OS and a molecular weight of 210.23 g/mol. Its IUPAC name is (2-acetyl-4-amino-5-fluorophenyl) thiocyanate.

Molecular Properties

Compound Name(2-acetyl-4-amino-5-fluorophenyl) thiocyanate
PubChem CID12056831
Molecular FormulaC9H7FN2OS
Molecular Weight210.23 g/mol
Exact Mass210.03
IUPAC Name(2-acetyl-4-amino-5-fluorophenyl) thiocyanate
SMILESCC(=O)c1cc(N)c(F)cc1SC#N
InChIInChI=1S/C9H7FN2OS/c1-5(13)6-2-8(12)7(10)3-9(6)14-4-11/h2-3H,12H2,1H3
InChIKeyAMSQDPBABYOYNA-UHFFFAOYSA-N
XLogP2.18
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9H-thioxanthen-9-one
CID 3164168
3-amino-6H-benzo[b][1]benzothiepin-5-one
CID 827041
6-Amino-2-phenylthiochromen-4-one
CID 464338
3-amino-9-fluoro-6H-benzo[b][1]benzothiepin-5-one
CID 12756958
1-[3-[4-Amino-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone
CID 70406634
1-(5-Amino-2,4-difluorophenyl)ethanone
CID 89189516
6-Amino-2-(4-fluorophenyl)thiochromen-4-one
CID 121366050
1-[3-Amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 129065074
1-(4-Amino-2-fluoro-6-methylsulfanylphenyl)ethanone
CID 144886285
1-(2-Amino-4-fluoro-5-methylsulfanylphenyl)propan-1-one
CID 155715100
1-[3-(4-Amino-3-fluorophenyl)sulfanylphenyl]ethanone
CID 172297325
2-Acetyl-4-aminophenyl thiocyanate
CID 284762

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4-amino-5-fluorophenyl) thiocyanate?
The IUPAC name of (2-acetyl-4-amino-5-fluorophenyl) thiocyanate (CID 12056831) is (2-acetyl-4-amino-5-fluorophenyl) thiocyanate.
What is the SMILES notation for (2-acetyl-4-amino-5-fluorophenyl) thiocyanate?
The canonical SMILES for (2-acetyl-4-amino-5-fluorophenyl) thiocyanate is CC(=O)c1cc(N)c(F)cc1SC#N.
What is the InChIKey of (2-acetyl-4-amino-5-fluorophenyl) thiocyanate?
The InChIKey is AMSQDPBABYOYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2OS/c1-5(13)6-2-8(12)7(10)3-9(6)14-4-11/h2-3H,12H2,1H3.
What are the key properties of (2-acetyl-4-amino-5-fluorophenyl) thiocyanate?
(2-acetyl-4-amino-5-fluorophenyl) thiocyanate has a molecular weight of 210.23 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4-amino-5-fluorophenyl) thiocyanate is sourced from PubChem (CID 12056831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).