[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium

C16H19F2N2OS2+ — CID 8717897

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
SMILESCC[NH+](CC(=O)Nc1ccc(SC(F)F)cc1)Cc1cccs1
InChIInChI=1S/C16H18F2N2OS2/c1-2-20(10-14-4-3-9-22-14)11-15(21)19-12-5-7-13(8-6-12)23-16(17)18/h3-9,16H,2,10-11H2,1H3,(H,19,21)/p+1
InChIKeyAFVFXOXSRCQUNU-UHFFFAOYSA-O
MW357.47 g/mol
LogP3.11
Rot. Bonds8

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium (PubChem CID 8717897) has the molecular formula C16H19F2N2OS2+ and a molecular weight of 357.47 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
PubChem CID8717897
Molecular FormulaC16H19F2N2OS2+
Molecular Weight357.47 g/mol
Exact Mass357.09
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
SMILESCC[NH+](CC(=O)Nc1ccc(SC(F)F)cc1)Cc1cccs1
InChIInChI=1S/C16H18F2N2OS2/c1-2-20(10-14-4-3-9-22-14)11-15(21)19-12-5-7-13(8-6-12)23-16(17)18/h3-9,16H,2,10-11H2,1H3,(H,19,21)/p+1
InChIKeyAFVFXOXSRCQUNU-UHFFFAOYSA-O
XLogP3.11
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium (CID 8717897) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium is CC[NH+](CC(=O)Nc1ccc(SC(F)F)cc1)Cc1cccs1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium?
The InChIKey is AFVFXOXSRCQUNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18F2N2OS2/c1-2-20(10-14-4-3-9-22-14)11-15(21)19-12-5-7-13(8-6-12)23-16(17)18/h3-9,16H,2,10-11H2,1H3,(H,19,21)/p+1.
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium has a molecular weight of 357.47 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8717897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).