3-[difluoromethylsulfonyl(methyl)amino]propanethioamide

C5H10F2N2O2S2 — CID 28607028

IUPAC3-[difluoromethylsulfonyl(methyl)amino]propanethioamide
SMILESCN(CCC(N)=S)S(=O)(=O)C(F)F
InChIInChI=1S/C5H10F2N2O2S2/c1-9(3-2-4(8)12)13(10,11)5(6)7/h5H,2-3H2,1H3,(H2,8,12)
InChIKeyCTBDMZZDFTZJSQ-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.15
Rot. Bonds5

About 3-[difluoromethylsulfonyl(methyl)amino]propanethioamide

3-[difluoromethylsulfonyl(methyl)amino]propanethioamide (PubChem CID 28607028) has the molecular formula C5H10F2N2O2S2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[difluoromethylsulfonyl(methyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[difluoromethylsulfonyl(methyl)amino]propanethioamide
PubChem CID28607028
Molecular FormulaC5H10F2N2O2S2
Molecular Weight232.28 g/mol
Exact Mass232.02
IUPAC Name3-[difluoromethylsulfonyl(methyl)amino]propanethioamide
SMILESCN(CCC(N)=S)S(=O)(=O)C(F)F
InChIInChI=1S/C5H10F2N2O2S2/c1-9(3-2-4(8)12)13(10,11)5(6)7/h5H,2-3H2,1H3,(H2,8,12)
InChIKeyCTBDMZZDFTZJSQ-UHFFFAOYSA-N
XLogP0.15
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.15
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

N-(3-aminopropyl)-1,1-difluoro-N-methylmethanesulfonamide
CID 28606505
N-(3-aminopropyl)-N-ethyl-1,1-difluoromethanesulfonamide
CID 43136918
1,1-difluoro-N-[3-(methylamino)propyl]methanesulfonamide
CID 43602829
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(propan-2-yl)amino]propanethioamide
CID 61585120
3-[Cyclopropyl(difluoromethylsulfonyl)amino]propanethioamide
CID 61588233
3-[Difluoromethylsulfonyl(2-methylpropyl)amino]propanethioamide
CID 61664938
2-[Difluoromethylsulfonyl(propyl)amino]ethanethioamide
CID 61879397
2-[Difluoromethylsulfonyl(methyl)amino]propanethioamide
CID 61888295
2-[Difluoromethylsulfonyl(methyl)amino]ethanethioamide
CID 61899381

Frequently Asked Questions

What is the IUPAC name of 3-[difluoromethylsulfonyl(methyl)amino]propanethioamide?
The IUPAC name of 3-[difluoromethylsulfonyl(methyl)amino]propanethioamide (CID 28607028) is 3-[difluoromethylsulfonyl(methyl)amino]propanethioamide.
What is the SMILES notation for 3-[difluoromethylsulfonyl(methyl)amino]propanethioamide?
The canonical SMILES for 3-[difluoromethylsulfonyl(methyl)amino]propanethioamide is CN(CCC(N)=S)S(=O)(=O)C(F)F.
What is the InChIKey of 3-[difluoromethylsulfonyl(methyl)amino]propanethioamide?
The InChIKey is CTBDMZZDFTZJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F2N2O2S2/c1-9(3-2-4(8)12)13(10,11)5(6)7/h5H,2-3H2,1H3,(H2,8,12).
What are the key properties of 3-[difluoromethylsulfonyl(methyl)amino]propanethioamide?
3-[difluoromethylsulfonyl(methyl)amino]propanethioamide has a molecular weight of 232.28 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoromethylsulfonyl(methyl)amino]propanethioamide is sourced from PubChem (CID 28607028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).