2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-3,3,3-trifluoropropanethioamide

C11H21F3N2S — CID 103368657

IUPAC2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-3,3,3-trifluoropropanethioamide
SMILESCC(N(C)CC(C(N)=S)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C11H21F3N2S/c1-7(10(2,3)4)16(5)6-8(9(15)17)11(12,13)14/h7-8H,6H2,1-5H3,(H2,15,17)
InChIKeyLHZRLLXMJKAPHR-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.82
Rot. Bonds4

About 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-3,3,3-trifluoropropanethioamide

2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368657) has the molecular formula C11H21F3N2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368657
Molecular FormulaC11H21F3N2S
Molecular Weight270.36 g/mol
Exact Mass270.14
IUPAC Name2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-3,3,3-trifluoropropanethioamide
SMILESCC(N(C)CC(C(N)=S)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C11H21F3N2S/c1-7(10(2,3)4)16(5)6-8(9(15)17)11(12,13)14/h7-8H,6H2,1-5H3,(H2,15,17)
InChIKeyLHZRLLXMJKAPHR-UHFFFAOYSA-N
XLogP2.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.82
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

(2S)-1-N-(3,3-dimethylbutan-2-yl)-1-N-methylpropane-1,2-diamine
CID 103934582
3,3,3-trifluoro-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]propanethioamide
CID 103368794
2-[(2-carbamothioyl-3,3,3-trifluoropropyl)-(2-methylpropyl)amino]acetamide
CID 103368655
2-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-3,3,3-trifluoropropanethioamide
CID 103368788
3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide
CID 103368843
3,3,3-trifluoro-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide
CID 103368571
3,3,3-trifluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]propanethioamide
CID 103368587
3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide
CID 103368583
2-(3,3-dimethylbutoxymethyl)-3,3,3-trifluoropropanethioamide
CID 103369167
2-[(N-ethyl-2-methylanilino)methyl]-3,3,3-trifluoropropanethioamide
CID 103368485
2-[methyl(2-methylbutan-2-yl)amino]propanethioamide
CID 63983607
2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103368799

Frequently Asked Questions

What is the IUPAC name of 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-3,3,3-trifluoropropanethioamide (CID 103368657) is 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-3,3,3-trifluoropropanethioamide is CC(N(C)CC(C(N)=S)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is LHZRLLXMJKAPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2S/c1-7(10(2,3)4)16(5)6-8(9(15)17)11(12,13)14/h7-8H,6H2,1-5H3,(H2,15,17).
What are the key properties of 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-3,3,3-trifluoropropanethioamide?
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 270.36 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).