difluoromethyl N-phenylethanimidothioate

C9H9F2NS — CID 162535947

IUPACdifluoromethyl N-phenylethanimidothioate
SMILESC/C(=N\c1ccccc1)SC(F)F
InChIInChI=1S/C9H9F2NS/c1-7(13-9(10)11)12-8-5-3-2-4-6-8/h2-6,9H,1H3/b12-7+
InChIKeyLCDPCAJHQBVXNA-KPKJPENVSA-N
MW201.24 g/mol
LogP3.69
Rot. Bonds2

About difluoromethyl N-phenylethanimidothioate

difluoromethyl N-phenylethanimidothioate (PubChem CID 162535947) has the molecular formula C9H9F2NS and a molecular weight of 201.24 g/mol. Its IUPAC name is difluoromethyl N-phenylethanimidothioate.

Molecular Properties

Compound Namedifluoromethyl N-phenylethanimidothioate
PubChem CID162535947
Molecular FormulaC9H9F2NS
Molecular Weight201.24 g/mol
Exact Mass201.04
IUPAC Namedifluoromethyl N-phenylethanimidothioate
SMILESC/C(=N\c1ccccc1)SC(F)F
InChIInChI=1S/C9H9F2NS/c1-7(13-9(10)11)12-8-5-3-2-4-6-8/h2-6,9H,1H3/b12-7+
InChIKeyLCDPCAJHQBVXNA-KPKJPENVSA-N
XLogP3.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride
CID 172723144
2,4-dimethyl-N-phenylpentan-3-imine
CID 14316363
3-phenyliminobutan-2-one
CID 12823040
dibromoiron;2-N,3-N-diphenylbutane-2,3-diimine
CID 164938268
dimethylgallane;N,N'-diphenylethanimidamide
CID 173308791
triphenyl(2-phenyliminopropyl)phosphanium
CID 23415425
N'-[4-(difluoromethylsulfanyl)phenyl]benzenecarboximidamide
CID 63176206
(Z)-5-methyl-4-phenyliminohex-2-en-2-amine
CID 177051041
N-amino-2-methylsulfanyl-N'-phenylbenzenecarboximidamide
CID 79206306
ethane;methyl N-phenylbenzenecarboximidothioate
CID 90772274
4-(C-methyl-N-phenylcarbonimidoyl)phenol
CID 135442227
N-(diphenyl-λ4-sulfanylidene)-N'-phenylethanimidamide
CID 134928433

Frequently Asked Questions

What is the IUPAC name of difluoromethyl N-phenylethanimidothioate?
The IUPAC name of difluoromethyl N-phenylethanimidothioate (CID 162535947) is difluoromethyl N-phenylethanimidothioate.
What is the SMILES notation for difluoromethyl N-phenylethanimidothioate?
The canonical SMILES for difluoromethyl N-phenylethanimidothioate is C/C(=N\c1ccccc1)SC(F)F.
What is the InChIKey of difluoromethyl N-phenylethanimidothioate?
The InChIKey is LCDPCAJHQBVXNA-KPKJPENVSA-N. The full InChI is InChI=1S/C9H9F2NS/c1-7(13-9(10)11)12-8-5-3-2-4-6-8/h2-6,9H,1H3/b12-7+.
What are the key properties of difluoromethyl N-phenylethanimidothioate?
difluoromethyl N-phenylethanimidothioate has a molecular weight of 201.24 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl N-phenylethanimidothioate is sourced from PubChem (CID 162535947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).