2,2-difluoro-N-propan-2-ylethanethioamide

C5H9F2NS — CID 88957194

IUPAC2,2-difluoro-N-propan-2-ylethanethioamide
SMILESCC(C)NC(=S)C(F)F
InChIInChI=1S/C5H9F2NS/c1-3(2)8-5(9)4(6)7/h3-4H,1-2H3,(H,8,9)
InChIKeyNFNWOCCRHLSALR-UHFFFAOYSA-N
MW153.20 g/mol
LogP1.58
Rot. Bonds2

About 2,2-difluoro-N-propan-2-ylethanethioamide

2,2-difluoro-N-propan-2-ylethanethioamide (PubChem CID 88957194) has the molecular formula C5H9F2NS and a molecular weight of 153.20 g/mol. Its IUPAC name is 2,2-difluoro-N-propan-2-ylethanethioamide.

Molecular Properties

Compound Name2,2-difluoro-N-propan-2-ylethanethioamide
PubChem CID88957194
Molecular FormulaC5H9F2NS
Molecular Weight153.20 g/mol
Exact Mass153.04
IUPAC Name2,2-difluoro-N-propan-2-ylethanethioamide
SMILESCC(C)NC(=S)C(F)F
InChIInChI=1S/C5H9F2NS/c1-3(2)8-5(9)4(6)7/h3-4H,1-2H3,(H,8,9)
InChIKeyNFNWOCCRHLSALR-UHFFFAOYSA-N
XLogP1.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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'}

Analyze 2,2-difluoro-N-propan-2-ylethanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-propan-2-ylethanethioamide?
The IUPAC name of 2,2-difluoro-N-propan-2-ylethanethioamide (CID 88957194) is 2,2-difluoro-N-propan-2-ylethanethioamide.
What is the SMILES notation for 2,2-difluoro-N-propan-2-ylethanethioamide?
The canonical SMILES for 2,2-difluoro-N-propan-2-ylethanethioamide is CC(C)NC(=S)C(F)F.
What is the InChIKey of 2,2-difluoro-N-propan-2-ylethanethioamide?
The InChIKey is NFNWOCCRHLSALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NS/c1-3(2)8-5(9)4(6)7/h3-4H,1-2H3,(H,8,9).
What are the key properties of 2,2-difluoro-N-propan-2-ylethanethioamide?
2,2-difluoro-N-propan-2-ylethanethioamide has a molecular weight of 153.20 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-propan-2-ylethanethioamide is sourced from PubChem (CID 88957194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).