2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide

C9H17F3N2O2S2 — CID 83059257

IUPAC2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide
SMILESCC(CN(C)S(=O)(=O)CCCC(F)(F)F)C(N)=S
InChIInChI=1S/C9H17F3N2O2S2/c1-7(8(13)17)6-14(2)18(15,16)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,17)
InChIKeySDTFTQUVANKGPE-UHFFFAOYSA-N
MW306.38 g/mol
LogP1.51
Rot. Bonds7

About 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide

2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide (PubChem CID 83059257) has the molecular formula C9H17F3N2O2S2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide
PubChem CID83059257
Molecular FormulaC9H17F3N2O2S2
Molecular Weight306.38 g/mol
Exact Mass306.07
IUPAC Name2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide
SMILESCC(CN(C)S(=O)(=O)CCCC(F)(F)F)C(N)=S
InChIInChI=1S/C9H17F3N2O2S2/c1-7(8(13)17)6-14(2)18(15,16)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,17)
InChIKeySDTFTQUVANKGPE-UHFFFAOYSA-N
XLogP1.51
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[Difluoromethylsulfonyl(methyl)amino]propanethioamide
CID 28607028
3-[Difluoromethylsulfonyl(ethyl)amino]-2-methylpropanethioamide
CID 61574906
3-[Difluoromethylsulfonyl(ethyl)amino]propanethioamide
CID 61576256
3-[Difluoromethylsulfonyl(methyl)amino]-2-methylpropanethioamide
CID 61577405
3-[Difluoromethylsulfonyl(2-methylpropyl)amino]propanethioamide
CID 61664938
2-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanethioamide
CID 65566420
2-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]propanethioamide
CID 65566421
2-[Methyl(2,2,2-trifluoroethyl)sulfamoyl]butanethioamide
CID 65566596
2-[Methyl(2,2,2-trifluoroethyl)sulfamoyl]propanethioamide
CID 65566597
2-[Propyl(2,2,2-trifluoroethyl)sulfamoyl]butanethioamide
CID 65567510
2-[Propyl(2,2,2-trifluoroethyl)sulfamoyl]propanethioamide
CID 65567511
2-[Propyl(2,2,2-trifluoroethyl)sulfamoyl]ethanethioamide
CID 65567512

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide?
The IUPAC name of 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide (CID 83059257) is 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide.
What is the SMILES notation for 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide?
The canonical SMILES for 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide is CC(CN(C)S(=O)(=O)CCCC(F)(F)F)C(N)=S.
What is the InChIKey of 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide?
The InChIKey is SDTFTQUVANKGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S2/c1-7(8(13)17)6-14(2)18(15,16)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,17).
What are the key properties of 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide?
2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide has a molecular weight of 306.38 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide is sourced from PubChem (CID 83059257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).