2-[cyclopentyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide

C11H19F3N2O2S2 — CID 83059555

IUPAC2-[cyclopentyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide
SMILESNC(=S)CN(C1CCCC1)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H19F3N2O2S2/c12-11(13,14)6-3-7-20(17,18)16(8-10(15)19)9-4-1-2-5-9/h9H,1-8H2,(H2,15,19)
InChIKeySQXJBJTXNJVOEZ-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.19
Rot. Bonds7

About 2-[cyclopentyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide

2-[cyclopentyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide (PubChem CID 83059555) has the molecular formula C11H19F3N2O2S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-[cyclopentyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide.

Molecular Properties

Compound Name2-[cyclopentyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide
PubChem CID83059555
Molecular FormulaC11H19F3N2O2S2
Molecular Weight332.41 g/mol
Exact Mass332.08
IUPAC Name2-[cyclopentyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide
SMILESNC(=S)CN(C1CCCC1)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H19F3N2O2S2/c12-11(13,14)6-3-7-20(17,18)16(8-10(15)19)9-4-1-2-5-9/h9H,1-8H2,(H2,15,19)
InChIKeySQXJBJTXNJVOEZ-UHFFFAOYSA-N
XLogP2.19
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.19
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 2-[cyclopentyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide?
The IUPAC name of 2-[cyclopentyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide (CID 83059555) is 2-[cyclopentyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide.
What is the SMILES notation for 2-[cyclopentyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide?
The canonical SMILES for 2-[cyclopentyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide is NC(=S)CN(C1CCCC1)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-[cyclopentyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide?
The InChIKey is SQXJBJTXNJVOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2S2/c12-11(13,14)6-3-7-20(17,18)16(8-10(15)19)9-4-1-2-5-9/h9H,1-8H2,(H2,15,19).
What are the key properties of 2-[cyclopentyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide?
2-[cyclopentyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide has a molecular weight of 332.41 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide is sourced from PubChem (CID 83059555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).