3,3,3-trifluoro-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide

C13H17F3N2S — CID 103368571

IUPAC3,3,3-trifluoro-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide
SMILESCc1cccc(CN(C)CC(C(N)=S)C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2S/c1-9-4-3-5-10(6-9)7-18(2)8-11(12(17)19)13(14,15)16/h3-6,11H,7-8H2,1-2H3,(H2,17,19)
InChIKeyFYIBFUFAITUQIM-UHFFFAOYSA-N
MW290.35 g/mol
LogP2.89
Rot. Bonds5

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

3,3,3-trifluoro-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide (PubChem CID 103368571) has the molecular formula C13H17F3N2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide
PubChem CID103368571
Molecular FormulaC13H17F3N2S
Molecular Weight290.35 g/mol
Exact Mass290.11
IUPAC Name3,3,3-trifluoro-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide
SMILESCc1cccc(CN(C)CC(C(N)=S)C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2S/c1-9-4-3-5-10(6-9)7-18(2)8-11(12(17)19)13(14,15)16/h3-6,11H,7-8H2,1-2H3,(H2,17,19)
InChIKeyFYIBFUFAITUQIM-UHFFFAOYSA-N
XLogP2.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.89
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-methylphenyl)methyl]amino]ethanethioamide
CID 61414221
3,3,3-trifluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]propanethioamide
CID 103368587
2-[[(3-bromophenyl)methyl-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369295
3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide
CID 103368583
3-[methyl-[(3-methylphenyl)methyl]amino]propane-1,2-diol
CID 82850825
3,3,3-trifluoro-2-N-methyl-2-N-[(3-methylphenyl)methyl]propane-1,2-diamine
CID 61413979
N-methyl-N-[(3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 570901
1-[2-hydroxypropyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 4662474
1-methoxy-3-[methyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 62015545
4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid
CID 115122741
4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301586
4-methoxy-1-N-methyl-1-N-[(3-methylphenyl)methyl]butane-1,2-diamine
CID 55080874

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide (CID 103368571) is 3,3,3-trifluoro-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide is Cc1cccc(CN(C)CC(C(N)=S)C(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoro-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide?
The InChIKey is FYIBFUFAITUQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2S/c1-9-4-3-5-10(6-9)7-18(2)8-11(12(17)19)13(14,15)16/h3-6,11H,7-8H2,1-2H3,(H2,17,19).
What are the key properties of 3,3,3-trifluoro-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide?
3,3,3-trifluoro-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide has a molecular weight of 290.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide is sourced from PubChem (CID 103368571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).