3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanethioamide

C10H19F3N2O2S2 — CID 83059083

IUPAC3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H19F3N2O2S2/c1-3-15(7-8(2)9(14)18)19(16,17)6-4-5-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,18)
InChIKeyFZUNIZNOKUYAKN-UHFFFAOYSA-N
MW320.40 g/mol
LogP1.90
Rot. Bonds8

About 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanethioamide

3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanethioamide (PubChem CID 83059083) has the molecular formula C10H19F3N2O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanethioamide
PubChem CID83059083
Molecular FormulaC10H19F3N2O2S2
Molecular Weight320.40 g/mol
Exact Mass320.08
IUPAC Name3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H19F3N2O2S2/c1-3-15(7-8(2)9(14)18)19(16,17)6-4-5-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,18)
InChIKeyFZUNIZNOKUYAKN-UHFFFAOYSA-N
XLogP1.90
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 51.90
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(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanethioamide?
The IUPAC name of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanethioamide (CID 83059083) is 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanethioamide?
The canonical SMILES for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanethioamide is CCN(CC(C)C(N)=S)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanethioamide?
The InChIKey is FZUNIZNOKUYAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O2S2/c1-3-15(7-8(2)9(14)18)19(16,17)6-4-5-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,18).
What are the key properties of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanethioamide?
3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanethioamide has a molecular weight of 320.40 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanethioamide is sourced from PubChem (CID 83059083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).