3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide

C13H17F3N2OS — CID 103368583

IUPAC3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide
SMILESCOc1ccccc1CN(C)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C13H17F3N2OS/c1-18(8-10(12(17)20)13(14,15)16)7-9-5-3-4-6-11(9)19-2/h3-6,10H,7-8H2,1-2H3,(H2,17,20)
InChIKeyCRFVNENWEXZKRX-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.59
Rot. Bonds6

About 3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide

3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide (PubChem CID 103368583) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide
PubChem CID103368583
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide
SMILESCOc1ccccc1CN(C)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C13H17F3N2OS/c1-18(8-10(12(17)20)13(14,15)16)7-9-5-3-4-6-11(9)19-2/h3-6,10H,7-8H2,1-2H3,(H2,17,20)
InChIKeyCRFVNENWEXZKRX-UHFFFAOYSA-N
XLogP2.59
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.59
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

3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanimidamide
CID 103370622
3,3,3-trifluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]propanethioamide
CID 103368587
3,3,3-trifluoro-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide
CID 103368571
3-[(2-methoxyphenyl)methyl-methylamino]propanamide
CID 27095531
2,2-diethoxy-N-[(2-methoxyphenyl)methyl]-N-methylethanamine
CID 63619044
3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 62161799
1-(4-fluorophenoxy)-3-[(2-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 110877418
2-[(2-methoxyphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115882414
2,2,2-trifluoro-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 62735211
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 171130164
4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 61418085
1-methoxy-3-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propan-2-ol
CID 111118115

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide (CID 103368583) is 3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide is COc1ccccc1CN(C)CC(C(N)=S)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide?
The InChIKey is CRFVNENWEXZKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-18(8-10(12(17)20)13(14,15)16)7-9-5-3-4-6-11(9)19-2/h3-6,10H,7-8H2,1-2H3,(H2,17,20).
What are the key properties of 3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide?
3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide has a molecular weight of 306.35 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide is sourced from PubChem (CID 103368583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).