2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]ethanethioamide

C12H12F6N2O2S2 — CID 15118217

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]ethanethioamide
SMILESCN(CC(N)=S)S(=O)(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F6N2O2S2/c1-20(5-10(19)23)24(21,22)6-7-2-8(11(13,14)15)4-9(3-7)12(16,17)18/h2-4H,5-6H2,1H3,(H2,19,23)
InChIKeyNNYIWRLLWGCFSO-UHFFFAOYSA-N
MW394.36 g/mol
LogP2.77
Rot. Bonds5

About 2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]ethanethioamide

2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]ethanethioamide (PubChem CID 15118217) has the molecular formula C12H12F6N2O2S2 and a molecular weight of 394.36 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]ethanethioamide.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]ethanethioamide
PubChem CID15118217
Molecular FormulaC12H12F6N2O2S2
Molecular Weight394.36 g/mol
Exact Mass394.02
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]ethanethioamide
SMILESCN(CC(N)=S)S(=O)(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F6N2O2S2/c1-20(5-10(19)23)24(21,22)6-7-2-8(11(13,14)15)4-9(3-7)12(16,17)18/h2-4H,5-6H2,1H3,(H2,19,23)
InChIKeyNNYIWRLLWGCFSO-UHFFFAOYSA-N
XLogP2.77
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.77
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-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]ethanethioamide?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]ethanethioamide (CID 15118217) is 2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]ethanethioamide.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]ethanethioamide?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]ethanethioamide is CN(CC(N)=S)S(=O)(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]ethanethioamide?
The InChIKey is NNYIWRLLWGCFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6N2O2S2/c1-20(5-10(19)23)24(21,22)6-7-2-8(11(13,14)15)4-9(3-7)12(16,17)18/h2-4H,5-6H2,1H3,(H2,19,23).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]ethanethioamide?
2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]ethanethioamide has a molecular weight of 394.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]ethanethioamide is sourced from PubChem (CID 15118217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).