2,2-difluoro-N-propylethanethioamide

C5H9F2NS — CID 143917778

IUPAC2,2-difluoro-N-propylethanethioamide
SMILESCCCNC(=S)C(F)F
InChIInChI=1S/C5H9F2NS/c1-2-3-8-5(9)4(6)7/h4H,2-3H2,1H3,(H,8,9)
InChIKeyARMWYSHBLAVEAA-UHFFFAOYSA-N
MW153.20 g/mol
LogP1.58
Rot. Bonds3

About 2,2-difluoro-N-propylethanethioamide

2,2-difluoro-N-propylethanethioamide (PubChem CID 143917778) has the molecular formula C5H9F2NS and a molecular weight of 153.20 g/mol. Its IUPAC name is 2,2-difluoro-N-propylethanethioamide.

Molecular Properties

Compound Name2,2-difluoro-N-propylethanethioamide
PubChem CID143917778
Molecular FormulaC5H9F2NS
Molecular Weight153.20 g/mol
Exact Mass153.04
IUPAC Name2,2-difluoro-N-propylethanethioamide
SMILESCCCNC(=S)C(F)F
InChIInChI=1S/C5H9F2NS/c1-2-3-8-5(9)4(6)7/h4H,2-3H2,1H3,(H,8,9)
InChIKeyARMWYSHBLAVEAA-UHFFFAOYSA-N
XLogP1.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,2-difluoro-N-propylethanethioamide?
The IUPAC name of 2,2-difluoro-N-propylethanethioamide (CID 143917778) is 2,2-difluoro-N-propylethanethioamide.
What is the SMILES notation for 2,2-difluoro-N-propylethanethioamide?
The canonical SMILES for 2,2-difluoro-N-propylethanethioamide is CCCNC(=S)C(F)F.
What is the InChIKey of 2,2-difluoro-N-propylethanethioamide?
The InChIKey is ARMWYSHBLAVEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NS/c1-2-3-8-5(9)4(6)7/h4H,2-3H2,1H3,(H,8,9).
What are the key properties of 2,2-difluoro-N-propylethanethioamide?
2,2-difluoro-N-propylethanethioamide has a molecular weight of 153.20 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-propylethanethioamide is sourced from PubChem (CID 143917778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).