2-[(2,2-difluoro-2-phenylethyl)-ethylamino]ethanethioamide

C12H16F2N2S — CID 116789419

IUPAC2-[(2,2-difluoro-2-phenylethyl)-ethylamino]ethanethioamide
SMILESCCN(CC(N)=S)CC(F)(F)c1ccccc1
InChIInChI=1S/C12H16F2N2S/c1-2-16(8-11(15)17)9-12(13,14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,15,17)
InChIKeySNUJRVOSXXTCAV-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.39
Rot. Bonds6

About 2-[(2,2-difluoro-2-phenylethyl)-ethylamino]ethanethioamide

2-[(2,2-difluoro-2-phenylethyl)-ethylamino]ethanethioamide (PubChem CID 116789419) has the molecular formula C12H16F2N2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-[(2,2-difluoro-2-phenylethyl)-ethylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(2,2-difluoro-2-phenylethyl)-ethylamino]ethanethioamide
PubChem CID116789419
Molecular FormulaC12H16F2N2S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2-[(2,2-difluoro-2-phenylethyl)-ethylamino]ethanethioamide
SMILESCCN(CC(N)=S)CC(F)(F)c1ccccc1
InChIInChI=1S/C12H16F2N2S/c1-2-16(8-11(15)17)9-12(13,14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,15,17)
InChIKeySNUJRVOSXXTCAV-UHFFFAOYSA-N
XLogP2.39
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,2-difluoro-2-phenylethyl)-methylamino]ethanethioamide
CID 116789418
3-[(2,2-difluoro-2-phenylethyl)-ethylamino]propan-1-ol
CID 116790403
2-[(2-amino-2-sulfanylideneethyl)-ethylamino]-N-phenylacetamide
CID 60729665
2-amino-4-[ethyl(2,2,2-trifluoroethyl)amino]-2-phenylbutan-1-ol
CID 116695191
3-[(2,2-difluoro-2-phenylethyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 116789548
N'-(2,2-difluoro-2-phenylethyl)-N'-(2-methylpropyl)ethane-1,2-diamine
CID 116789654
1-bromo-N-(2,2-difluoro-2-phenylethyl)-N-methylpropan-2-amine
CID 116790603
2-[(2-amino-2-sulfanylideneethyl)-ethylamino]-N-(2-fluorophenyl)acetamide
CID 60729755
1-N,1-N-diethyl-2,3-diphenylpropane-1,2-diamine
CID 43829798
3-[ethyl(2,2,2-trifluoroethyl)amino]-3-phenylpropanethioamide
CID 55117640
3-[benzyl(ethyl)amino]-2,2-difluoropropan-1-ol
CID 143474045
2-[2-(diethylaminomethyl)phenyl]ethanethioamide
CID 82135813

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-2-phenylethyl)-ethylamino]ethanethioamide?
The IUPAC name of 2-[(2,2-difluoro-2-phenylethyl)-ethylamino]ethanethioamide (CID 116789419) is 2-[(2,2-difluoro-2-phenylethyl)-ethylamino]ethanethioamide.
What is the SMILES notation for 2-[(2,2-difluoro-2-phenylethyl)-ethylamino]ethanethioamide?
The canonical SMILES for 2-[(2,2-difluoro-2-phenylethyl)-ethylamino]ethanethioamide is CCN(CC(N)=S)CC(F)(F)c1ccccc1.
What is the InChIKey of 2-[(2,2-difluoro-2-phenylethyl)-ethylamino]ethanethioamide?
The InChIKey is SNUJRVOSXXTCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2S/c1-2-16(8-11(15)17)9-12(13,14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,15,17).
What are the key properties of 2-[(2,2-difluoro-2-phenylethyl)-ethylamino]ethanethioamide?
2-[(2,2-difluoro-2-phenylethyl)-ethylamino]ethanethioamide has a molecular weight of 258.34 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoro-2-phenylethyl)-ethylamino]ethanethioamide is sourced from PubChem (CID 116789419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).