3-[methyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanethioamide

C12H15F3N2S — CID 64537730

IUPAC3-[methyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanethioamide
SMILESCN(CC(C(N)=S)c1ccccc1)CC(F)(F)F
InChIInChI=1S/C12H15F3N2S/c1-17(8-12(13,14)15)7-10(11(16)18)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,16,18)
InChIKeyUBXKVTSUAOEWOJ-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.55
Rot. Bonds5

About 3-[methyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanethioamide

3-[methyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanethioamide (PubChem CID 64537730) has the molecular formula C12H15F3N2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-[methyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanethioamide.

Molecular Properties

Compound Name3-[methyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanethioamide
PubChem CID64537730
Molecular FormulaC12H15F3N2S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name3-[methyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanethioamide
SMILESCN(CC(C(N)=S)c1ccccc1)CC(F)(F)F
InChIInChI=1S/C12H15F3N2S/c1-17(8-12(13,14)15)7-10(11(16)18)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,16,18)
InChIKeyUBXKVTSUAOEWOJ-UHFFFAOYSA-N
XLogP2.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanethioamide?
The IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanethioamide (CID 64537730) is 3-[methyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanethioamide.
What is the SMILES notation for 3-[methyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanethioamide?
The canonical SMILES for 3-[methyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanethioamide is CN(CC(C(N)=S)c1ccccc1)CC(F)(F)F.
What is the InChIKey of 3-[methyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanethioamide?
The InChIKey is UBXKVTSUAOEWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2S/c1-17(8-12(13,14)15)7-10(11(16)18)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,16,18).
What are the key properties of 3-[methyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanethioamide?
3-[methyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanethioamide has a molecular weight of 276.33 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanethioamide is sourced from PubChem (CID 64537730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).