3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide

C11H21F3N2O2S2 — CID 83059700

IUPAC3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H21F3N2O2S2/c1-9(2)8-16(6-4-10(15)19)20(17,18)7-3-5-11(12,13)14/h9H,3-8H2,1-2H3,(H2,15,19)
InChIKeyZGBCMOAOSMLVRU-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.29
Rot. Bonds9

About 3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide

3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide (PubChem CID 83059700) has the molecular formula C11H21F3N2O2S2 and a molecular weight of 334.43 g/mol. Its IUPAC name is 3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide
PubChem CID83059700
Molecular FormulaC11H21F3N2O2S2
Molecular Weight334.43 g/mol
Exact Mass334.10
IUPAC Name3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H21F3N2O2S2/c1-9(2)8-16(6-4-10(15)19)20(17,18)7-3-5-11(12,13)14/h9H,3-8H2,1-2H3,(H2,15,19)
InChIKeyZGBCMOAOSMLVRU-UHFFFAOYSA-N
XLogP2.29
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.29
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-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide?
The IUPAC name of 3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide (CID 83059700) is 3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide.
What is the SMILES notation for 3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide?
The canonical SMILES for 3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide is CC(C)CN(CCC(N)=S)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide?
The InChIKey is ZGBCMOAOSMLVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O2S2/c1-9(2)8-16(6-4-10(15)19)20(17,18)7-3-5-11(12,13)14/h9H,3-8H2,1-2H3,(H2,15,19).
What are the key properties of 3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide?
3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide has a molecular weight of 334.43 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide is sourced from PubChem (CID 83059700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).