3-[2,2-difluoroethyl(methyl)amino]propanethioamide

C6H12F2N2S — CID 60923206

IUPAC3-[2,2-difluoroethyl(methyl)amino]propanethioamide
SMILESCN(CCC(N)=S)CC(F)F
InChIInChI=1S/C6H12F2N2S/c1-10(4-5(7)8)3-2-6(9)11/h5H,2-4H2,1H3,(H2,9,11)
InChIKeyCAJVXGFCUYWVCO-UHFFFAOYSA-N
MW182.24 g/mol
LogP0.86
Rot. Bonds5

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

3-[2,2-difluoroethyl(methyl)amino]propanethioamide (PubChem CID 60923206) has the molecular formula C6H12F2N2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(methyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(methyl)amino]propanethioamide
PubChem CID60923206
Molecular FormulaC6H12F2N2S
Molecular Weight182.24 g/mol
Exact Mass182.07
IUPAC Name3-[2,2-difluoroethyl(methyl)amino]propanethioamide
SMILESCN(CCC(N)=S)CC(F)F
InChIInChI=1S/C6H12F2N2S/c1-10(4-5(7)8)3-2-6(9)11/h5H,2-4H2,1H3,(H2,9,11)
InChIKeyCAJVXGFCUYWVCO-UHFFFAOYSA-N
XLogP0.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,2-difluoroethyl)-N,N,N'-trimethylethane-1,2-diamine
CID 155737980
3-[methyl(2-methylbutan-2-yl)amino]propanethioamide
CID 63983386
3-[methyl-[2-(3-methylbutoxy)ethyl]amino]propanethioamide
CID 61484284
3-[methyl(3-methylbutan-2-yl)amino]propanethioamide
CID 43570122
3-[dodecyl(methyl)amino]propanethioamide
CID 63515133
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide
CID 107479923
N-(2,2-difluoroethyl)-N,2-dimethylpropan-1-amine
CID 126663851
4-(dimethylamino)butanethioamide;hydrochloride
CID 18941076
3-[4-methylpentyl(2-methylpropyl)amino]propanethioamide
CID 83155682
3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2,2-dimethylpropanoic acid
CID 79624610
3-[2,2-difluoroethyl(methyl)amino]-1-(4-fluorophenyl)propan-1-one
CID 84597537
3-[butan-2-yl(ethyl)amino]propanethioamide
CID 43274551

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoroethyl(methyl)amino]propanethioamide?
The IUPAC name of 3-[2,2-difluoroethyl(methyl)amino]propanethioamide (CID 60923206) is 3-[2,2-difluoroethyl(methyl)amino]propanethioamide.
What is the SMILES notation for 3-[2,2-difluoroethyl(methyl)amino]propanethioamide?
The canonical SMILES for 3-[2,2-difluoroethyl(methyl)amino]propanethioamide is CN(CCC(N)=S)CC(F)F.
What is the InChIKey of 3-[2,2-difluoroethyl(methyl)amino]propanethioamide?
The InChIKey is CAJVXGFCUYWVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2N2S/c1-10(4-5(7)8)3-2-6(9)11/h5H,2-4H2,1H3,(H2,9,11).
What are the key properties of 3-[2,2-difluoroethyl(methyl)amino]propanethioamide?
3-[2,2-difluoroethyl(methyl)amino]propanethioamide has a molecular weight of 182.24 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl(methyl)amino]propanethioamide is sourced from PubChem (CID 60923206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).