2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide

C11H13F3N2O2S2 — CID 15118096

IUPAC2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide
SMILESCN(CC(N)=S)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O2S2/c1-16(6-10(15)19)20(17,18)7-8-3-2-4-9(5-8)11(12,13)14/h2-5H,6-7H2,1H3,(H2,15,19)
InChIKeyLWUQFZKTDXTTNK-UHFFFAOYSA-N
MW326.37 g/mol
LogP1.75
Rot. Bonds5

About 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide

2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide (PubChem CID 15118096) has the molecular formula C11H13F3N2O2S2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide.

Molecular Properties

Compound Name2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide
PubChem CID15118096
Molecular FormulaC11H13F3N2O2S2
Molecular Weight326.37 g/mol
Exact Mass326.04
IUPAC Name2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide
SMILESCN(CC(N)=S)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O2S2/c1-16(6-10(15)19)20(17,18)7-8-3-2-4-9(5-8)11(12,13)14/h2-5H,6-7H2,1H3,(H2,15,19)
InChIKeyLWUQFZKTDXTTNK-UHFFFAOYSA-N
XLogP1.75
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide?
The IUPAC name of 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide (CID 15118096) is 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide.
What is the SMILES notation for 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide?
The canonical SMILES for 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide is CN(CC(N)=S)S(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide?
The InChIKey is LWUQFZKTDXTTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S2/c1-16(6-10(15)19)20(17,18)7-8-3-2-4-9(5-8)11(12,13)14/h2-5H,6-7H2,1H3,(H2,15,19).
What are the key properties of 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide?
2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide has a molecular weight of 326.37 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide is sourced from PubChem (CID 15118096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).