4-[ethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylbutanethioamide

C10H19F3N2S — CID 65248681

IUPAC4-[ethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylbutanethioamide
SMILESCCN(CCC(C)(C)C(N)=S)CC(F)(F)F
InChIInChI=1S/C10H19F3N2S/c1-4-15(7-10(11,12)13)6-5-9(2,3)8(14)16/h4-7H2,1-3H3,(H2,14,16)
InChIKeyKPKBCYNUWNDGHI-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.57
Rot. Bonds6

About 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylbutanethioamide

4-[ethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylbutanethioamide (PubChem CID 65248681) has the molecular formula C10H19F3N2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-[ethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylbutanethioamide
PubChem CID65248681
Molecular FormulaC10H19F3N2S
Molecular Weight256.34 g/mol
Exact Mass256.12
IUPAC Name4-[ethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylbutanethioamide
SMILESCCN(CCC(C)(C)C(N)=S)CC(F)(F)F
InChIInChI=1S/C10H19F3N2S/c1-4-15(7-10(11,12)13)6-5-9(2,3)8(14)16/h4-7H2,1-3H3,(H2,14,16)
InChIKeyKPKBCYNUWNDGHI-UHFFFAOYSA-N
XLogP2.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.57
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 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylbutanethioamide?
The IUPAC name of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylbutanethioamide (CID 65248681) is 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylbutanethioamide is CCN(CCC(C)(C)C(N)=S)CC(F)(F)F.
What is the InChIKey of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylbutanethioamide?
The InChIKey is KPKBCYNUWNDGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2S/c1-4-15(7-10(11,12)13)6-5-9(2,3)8(14)16/h4-7H2,1-3H3,(H2,14,16).
What are the key properties of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylbutanethioamide?
4-[ethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylbutanethioamide has a molecular weight of 256.34 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylbutanethioamide is sourced from PubChem (CID 65248681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).