3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide

C12H16F2N2S — CID 82918323

IUPAC3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide
SMILESCC(CN(C)Cc1ccc(F)c(F)c1)C(N)=S
InChIInChI=1S/C12H16F2N2S/c1-8(12(15)17)6-16(2)7-9-3-4-10(13)11(14)5-9/h3-5,8H,6-7H2,1-2H3,(H2,15,17)
InChIKeyFWMYZWYBXIVTRV-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.32
Rot. Bonds5

About 3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide

3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide (PubChem CID 82918323) has the molecular formula C12H16F2N2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide
PubChem CID82918323
Molecular FormulaC12H16F2N2S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide
SMILESCC(CN(C)Cc1ccc(F)c(F)c1)C(N)=S
InChIInChI=1S/C12H16F2N2S/c1-8(12(15)17)6-16(2)7-9-3-4-10(13)11(14)5-9/h3-5,8H,6-7H2,1-2H3,(H2,15,17)
InChIKeyFWMYZWYBXIVTRV-UHFFFAOYSA-N
XLogP2.32
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.32
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

2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide
CID 43175002
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 54991879
3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 54992271
2-[[(3,4-difluorophenyl)methyl-methylamino]methyl]butan-1-ol
CID 115250906
1-N-[(3,4-difluorophenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine
CID 81490653
ethyl 3-[(3,4-difluorophenyl)methyl-methylamino]propanoate
CID 113221274
1-[(3,4-difluorophenyl)methyl-methylamino]-3-morpholin-4-ylpropan-2-ol
CID 110885371
1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 111105875
2-bromo-N-[(3,4-difluorophenyl)methyl]-N-methylethanamine
CID 82925317
N'-[(3,4-difluorophenyl)methyl]-N,N'-dimethylmethanediamine
CID 115226993
3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid
CID 122047160
3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide
CID 113470998

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide (CID 82918323) is 3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide is CC(CN(C)Cc1ccc(F)c(F)c1)C(N)=S.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide?
The InChIKey is FWMYZWYBXIVTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2S/c1-8(12(15)17)6-16(2)7-9-3-4-10(13)11(14)5-9/h3-5,8H,6-7H2,1-2H3,(H2,15,17).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide?
3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide has a molecular weight of 258.34 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide is sourced from PubChem (CID 82918323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).