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

C11H15F3N2OS — CID 103368587

IUPAC3,3,3-trifluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]propanethioamide
SMILESCc1occc1CN(C)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C11H15F3N2OS/c1-7-8(3-4-17-7)5-16(2)6-9(10(15)18)11(12,13)14/h3-4,9H,5-6H2,1-2H3,(H2,15,18)
InChIKeyPFTGLLUMSOMNPS-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.48
Rot. Bonds5

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

3,3,3-trifluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]propanethioamide (PubChem CID 103368587) has the molecular formula C11H15F3N2OS and a molecular weight of 280.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]propanethioamide
PubChem CID103368587
Molecular FormulaC11H15F3N2OS
Molecular Weight280.31 g/mol
Exact Mass280.09
IUPAC Name3,3,3-trifluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]propanethioamide
SMILESCc1occc1CN(C)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C11H15F3N2OS/c1-7-8(3-4-17-7)5-16(2)6-9(10(15)18)11(12,13)14/h3-4,9H,5-6H2,1-2H3,(H2,15,18)
InChIKeyPFTGLLUMSOMNPS-UHFFFAOYSA-N
XLogP2.48
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.48
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-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide
CID 103368571
3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide
CID 103368583
4-[1-hydroxy-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]benzenecarbothioamide
CID 61426534
4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide
CID 64765230
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]acetamide
CID 61370638
1-N,4-dimethyl-1-N-[(2-methylfuran-3-yl)methyl]pentane-1,2-diamine
CID 61424459
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-1-phenylethanol
CID 61371435
1-(2,6-difluorophenyl)-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethanol
CID 110903423
N'-methyl-N'-[(2-methylfuran-3-yl)methyl]-1-thiophen-2-ylethane-1,2-diamine
CID 115287748
N-methyl-N-[(2-methylfuran-3-yl)methyl]hydroxylamine
CID 96732982
3-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pentan-3-ol
CID 115919434
3,3,3-trifluoro-2-[(N,2,4-trimethylanilino)methyl]propanethioamide
CID 103368674

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]propanethioamide (CID 103368587) is 3,3,3-trifluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]propanethioamide is Cc1occc1CN(C)CC(C(N)=S)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]propanethioamide?
The InChIKey is PFTGLLUMSOMNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2OS/c1-7-8(3-4-17-7)5-16(2)6-9(10(15)18)11(12,13)14/h3-4,9H,5-6H2,1-2H3,(H2,15,18).
What are the key properties of 3,3,3-trifluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]propanethioamide?
3,3,3-trifluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]propanethioamide has a molecular weight of 280.31 g/mol, XLogP of 2.48, 5 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-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]propanethioamide is sourced from PubChem (CID 103368587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).