3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanethioamide

C9H18F2N2OS — CID 107479916

IUPAC3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanethioamide
SMILESCCC(CC(N)=S)N(CCO)CC(F)F
InChIInChI=1S/C9H18F2N2OS/c1-2-7(5-9(12)15)13(3-4-14)6-8(10)11/h7-8,14H,2-6H2,1H3,(H2,12,15)
InChIKeyOMIVGYYHQZSIRX-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.00
Rot. Bonds8

About 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanethioamide

3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanethioamide (PubChem CID 107479916) has the molecular formula C9H18F2N2OS and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanethioamide.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanethioamide
PubChem CID107479916
Molecular FormulaC9H18F2N2OS
Molecular Weight240.32 g/mol
Exact Mass240.11
IUPAC Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanethioamide
SMILESCCC(CC(N)=S)N(CCO)CC(F)F
InChIInChI=1S/C9H18F2N2OS/c1-2-7(5-9(12)15)13(3-4-14)6-8(10)11/h7-8,14H,2-6H2,1H3,(H2,12,15)
InChIKeyOMIVGYYHQZSIRX-UHFFFAOYSA-N
XLogP1.00
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.00
H-Bond Donors ≤ 52
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-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanethioamide?
The IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanethioamide (CID 107479916) is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanethioamide.
What is the SMILES notation for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanethioamide?
The canonical SMILES for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanethioamide is CCC(CC(N)=S)N(CCO)CC(F)F.
What is the InChIKey of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanethioamide?
The InChIKey is OMIVGYYHQZSIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2N2OS/c1-2-7(5-9(12)15)13(3-4-14)6-8(10)11/h7-8,14H,2-6H2,1H3,(H2,12,15).
What are the key properties of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanethioamide?
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanethioamide has a molecular weight of 240.32 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanethioamide is sourced from PubChem (CID 107479916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).