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

C14H16F3N3O2S2 — CID 15118401

IUPAC2-[cyanomethyl-[[2-ethyl-3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide
SMILESCCc1c(CS(=O)(=O)N(CC#N)CC(N)=S)cccc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O2S2/c1-2-11-10(4-3-5-12(11)14(15,16)17)9-24(21,22)20(7-6-18)8-13(19)23/h3-5H,2,7-9H2,1H3,(H2,19,23)
InChIKeyJTIXYAFTVZVMIF-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.21
Rot. Bonds7

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

2-[cyanomethyl-[[2-ethyl-3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide (PubChem CID 15118401) has the molecular formula C14H16F3N3O2S2 and a molecular weight of 379.43 g/mol. Its IUPAC name is 2-[cyanomethyl-[[2-ethyl-3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide.

Molecular Properties

Compound Name2-[cyanomethyl-[[2-ethyl-3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide
PubChem CID15118401
Molecular FormulaC14H16F3N3O2S2
Molecular Weight379.43 g/mol
Exact Mass379.06
IUPAC Name2-[cyanomethyl-[[2-ethyl-3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide
SMILESCCc1c(CS(=O)(=O)N(CC#N)CC(N)=S)cccc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O2S2/c1-2-11-10(4-3-5-12(11)14(15,16)17)9-24(21,22)20(7-6-18)8-13(19)23/h3-5H,2,7-9H2,1H3,(H2,19,23)
InChIKeyJTIXYAFTVZVMIF-UHFFFAOYSA-N
XLogP2.21
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[[2-ethyl-3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide?
The IUPAC name of 2-[cyanomethyl-[[2-ethyl-3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide (CID 15118401) is 2-[cyanomethyl-[[2-ethyl-3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide.
What is the SMILES notation for 2-[cyanomethyl-[[2-ethyl-3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide?
The canonical SMILES for 2-[cyanomethyl-[[2-ethyl-3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide is CCc1c(CS(=O)(=O)N(CC#N)CC(N)=S)cccc1C(F)(F)F.
What is the InChIKey of 2-[cyanomethyl-[[2-ethyl-3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide?
The InChIKey is JTIXYAFTVZVMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2S2/c1-2-11-10(4-3-5-12(11)14(15,16)17)9-24(21,22)20(7-6-18)8-13(19)23/h3-5H,2,7-9H2,1H3,(H2,19,23).
What are the key properties of 2-[cyanomethyl-[[2-ethyl-3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide?
2-[cyanomethyl-[[2-ethyl-3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide has a molecular weight of 379.43 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[[2-ethyl-3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide is sourced from PubChem (CID 15118401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).