3-[ethyl-[2-(trifluoromethylsulfanyl)ethyl]amino]-2-methylpropanethioamide

C9H17F3N2S2 — CID 116615915

IUPAC3-[ethyl-[2-(trifluoromethylsulfanyl)ethyl]amino]-2-methylpropanethioamide
SMILESCCN(CCSC(F)(F)F)CC(C)C(N)=S
InChIInChI=1S/C9H17F3N2S2/c1-3-14(6-7(2)8(13)15)4-5-16-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,15)
InChIKeyLMLSJZQWKIWJRP-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.48
Rot. Bonds7

About 3-[ethyl-[2-(trifluoromethylsulfanyl)ethyl]amino]-2-methylpropanethioamide

3-[ethyl-[2-(trifluoromethylsulfanyl)ethyl]amino]-2-methylpropanethioamide (PubChem CID 116615915) has the molecular formula C9H17F3N2S2 and a molecular weight of 274.38 g/mol. Its IUPAC name is 3-[ethyl-[2-(trifluoromethylsulfanyl)ethyl]amino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[ethyl-[2-(trifluoromethylsulfanyl)ethyl]amino]-2-methylpropanethioamide
PubChem CID116615915
Molecular FormulaC9H17F3N2S2
Molecular Weight274.38 g/mol
Exact Mass274.08
IUPAC Name3-[ethyl-[2-(trifluoromethylsulfanyl)ethyl]amino]-2-methylpropanethioamide
SMILESCCN(CCSC(F)(F)F)CC(C)C(N)=S
InChIInChI=1S/C9H17F3N2S2/c1-3-14(6-7(2)8(13)15)4-5-16-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,15)
InChIKeyLMLSJZQWKIWJRP-UHFFFAOYSA-N
XLogP2.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
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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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(trifluoromethylsulfanyl)ethyl]amino]-2-methylpropanethioamide?
The IUPAC name of 3-[ethyl-[2-(trifluoromethylsulfanyl)ethyl]amino]-2-methylpropanethioamide (CID 116615915) is 3-[ethyl-[2-(trifluoromethylsulfanyl)ethyl]amino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[ethyl-[2-(trifluoromethylsulfanyl)ethyl]amino]-2-methylpropanethioamide?
The canonical SMILES for 3-[ethyl-[2-(trifluoromethylsulfanyl)ethyl]amino]-2-methylpropanethioamide is CCN(CCSC(F)(F)F)CC(C)C(N)=S.
What is the InChIKey of 3-[ethyl-[2-(trifluoromethylsulfanyl)ethyl]amino]-2-methylpropanethioamide?
The InChIKey is LMLSJZQWKIWJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2S2/c1-3-14(6-7(2)8(13)15)4-5-16-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,15).
What are the key properties of 3-[ethyl-[2-(trifluoromethylsulfanyl)ethyl]amino]-2-methylpropanethioamide?
3-[ethyl-[2-(trifluoromethylsulfanyl)ethyl]amino]-2-methylpropanethioamide has a molecular weight of 274.38 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(trifluoromethylsulfanyl)ethyl]amino]-2-methylpropanethioamide is sourced from PubChem (CID 116615915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).