[2-(ethylamino)-5-fluorophenyl] thiocyanate

C9H9FN2S — CID 154447143

IUPAC[2-(ethylamino)-5-fluorophenyl] thiocyanate
SMILESCCNc1ccc(F)cc1SC#N
InChIInChI=1S/C9H9FN2S/c1-2-12-8-4-3-7(10)5-9(8)13-6-11/h3-5,12H,2H2,1H3
InChIKeySXMDJJBKGJADIV-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.83
Rot. Bonds3

About [2-(ethylamino)-5-fluorophenyl] thiocyanate

[2-(ethylamino)-5-fluorophenyl] thiocyanate (PubChem CID 154447143) has the molecular formula C9H9FN2S and a molecular weight of 196.25 g/mol. Its IUPAC name is [2-(ethylamino)-5-fluorophenyl] thiocyanate.

Molecular Properties

Compound Name[2-(ethylamino)-5-fluorophenyl] thiocyanate
PubChem CID154447143
Molecular FormulaC9H9FN2S
Molecular Weight196.25 g/mol
Exact Mass196.05
IUPAC Name[2-(ethylamino)-5-fluorophenyl] thiocyanate
SMILESCCNc1ccc(F)cc1SC#N
InChIInChI=1S/C9H9FN2S/c1-2-12-8-4-3-7(10)5-9(8)13-6-11/h3-5,12H,2H2,1H3
InChIKeySXMDJJBKGJADIV-UHFFFAOYSA-N
XLogP2.83
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.83
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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Related Compounds

1-(2-(Methylthio)phenyl)piperazine
CID 2736895
2,3-Dihydro-1,4-benzothiazine
CID 151064
N-Methyl-2-(methylsulfanyl)aniline
CID 12707653
3,4-Dihydro-2H-benzo[b][1,4]thiazine hydrochloride
CID 16192655
N-Methyl-2-(methylsulfonyl)benzenamine
CID 14196351
2,3,4,5-Tetrahydro-1,5-benzothiazepine
CID 93963
4-(Methylamino)phenyl thiocyanate hydrochloride
CID 2921744
N-[4-Fluoro-2-(methylthio)phenyl]-4,5-dihydro-1H-imidazole-2-methanamine
CID 11097789
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfanylaniline
CID 11140345
N-[5-Fluoro-2-(methylthio)phenyl]-4,5-dihydro-1H-imidazole-2-methanamine
CID 11140347
1-[2-(4-Fluorophenyl)sulfanylphenyl]piperazine;hydrochloride
CID 53237439
N-methyl-4-thiocyanatoaniline
CID 686389

Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-5-fluorophenyl] thiocyanate?
The IUPAC name of [2-(ethylamino)-5-fluorophenyl] thiocyanate (CID 154447143) is [2-(ethylamino)-5-fluorophenyl] thiocyanate.
What is the SMILES notation for [2-(ethylamino)-5-fluorophenyl] thiocyanate?
The canonical SMILES for [2-(ethylamino)-5-fluorophenyl] thiocyanate is CCNc1ccc(F)cc1SC#N.
What is the InChIKey of [2-(ethylamino)-5-fluorophenyl] thiocyanate?
The InChIKey is SXMDJJBKGJADIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2S/c1-2-12-8-4-3-7(10)5-9(8)13-6-11/h3-5,12H,2H2,1H3.
What are the key properties of [2-(ethylamino)-5-fluorophenyl] thiocyanate?
[2-(ethylamino)-5-fluorophenyl] thiocyanate has a molecular weight of 196.25 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)-5-fluorophenyl] thiocyanate is sourced from PubChem (CID 154447143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).