N-(1,1,1-trifluoropropan-2-yl)ethanethioamide

C5H8F3NS — CID 89175027

IUPACN-(1,1,1-trifluoropropan-2-yl)ethanethioamide
SMILESCC(=S)NC(C)C(F)(F)F
InChIInChI=1S/C5H8F3NS/c1-3(5(6,7)8)9-4(2)10/h3H,1-2H3,(H,9,10)
InChIKeyHVTIVJFLIZLSLK-UHFFFAOYSA-N
MW171.19 g/mol
LogP1.87
Rot. Bonds1

About N-(1,1,1-trifluoropropan-2-yl)ethanethioamide

N-(1,1,1-trifluoropropan-2-yl)ethanethioamide (PubChem CID 89175027) has the molecular formula C5H8F3NS and a molecular weight of 171.19 g/mol. Its IUPAC name is N-(1,1,1-trifluoropropan-2-yl)ethanethioamide.

Molecular Properties

Compound NameN-(1,1,1-trifluoropropan-2-yl)ethanethioamide
PubChem CID89175027
Molecular FormulaC5H8F3NS
Molecular Weight171.19 g/mol
Exact Mass171.03
IUPAC NameN-(1,1,1-trifluoropropan-2-yl)ethanethioamide
SMILESCC(=S)NC(C)C(F)(F)F
InChIInChI=1S/C5H8F3NS/c1-3(5(6,7)8)9-4(2)10/h3H,1-2H3,(H,9,10)
InChIKeyHVTIVJFLIZLSLK-UHFFFAOYSA-N
XLogP1.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.19
LogP ≤ 51.87
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 N-(1,1,1-trifluoropropan-2-yl)ethanethioamide?
The IUPAC name of N-(1,1,1-trifluoropropan-2-yl)ethanethioamide (CID 89175027) is N-(1,1,1-trifluoropropan-2-yl)ethanethioamide.
What is the SMILES notation for N-(1,1,1-trifluoropropan-2-yl)ethanethioamide?
The canonical SMILES for N-(1,1,1-trifluoropropan-2-yl)ethanethioamide is CC(=S)NC(C)C(F)(F)F.
What is the InChIKey of N-(1,1,1-trifluoropropan-2-yl)ethanethioamide?
The InChIKey is HVTIVJFLIZLSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NS/c1-3(5(6,7)8)9-4(2)10/h3H,1-2H3,(H,9,10).
What are the key properties of N-(1,1,1-trifluoropropan-2-yl)ethanethioamide?
N-(1,1,1-trifluoropropan-2-yl)ethanethioamide has a molecular weight of 171.19 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,1-trifluoropropan-2-yl)ethanethioamide is sourced from PubChem (CID 89175027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).