3-[cyclopropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide

C11H19F3N2OS — CID 54997098

IUPAC3-[cyclopropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide
SMILESNC(=S)CCN(CCCOCC(F)(F)F)C1CC1
InChIInChI=1S/C11H19F3N2OS/c12-11(13,14)8-17-7-1-5-16(9-2-3-9)6-4-10(15)18/h9H,1-8H2,(H2,15,18)
InChIKeyTXUUKFIFLBAKOI-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.10
Rot. Bonds9

About 3-[cyclopropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide

3-[cyclopropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide (PubChem CID 54997098) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is 3-[cyclopropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide
PubChem CID54997098
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC Name3-[cyclopropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide
SMILESNC(=S)CCN(CCCOCC(F)(F)F)C1CC1
InChIInChI=1S/C11H19F3N2OS/c12-11(13,14)8-17-7-1-5-16(9-2-3-9)6-4-10(15)18/h9H,1-8H2,(H2,15,18)
InChIKeyTXUUKFIFLBAKOI-UHFFFAOYSA-N
XLogP2.10
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide (CID 54997098) is 3-[cyclopropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide is NC(=S)CCN(CCCOCC(F)(F)F)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide?
The InChIKey is TXUUKFIFLBAKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c12-11(13,14)8-17-7-1-5-16(9-2-3-9)6-4-10(15)18/h9H,1-8H2,(H2,15,18).
What are the key properties of 3-[cyclopropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide?
3-[cyclopropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide has a molecular weight of 284.35 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide is sourced from PubChem (CID 54997098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).