N-(2,2,2-trifluoroethyl)propanethioamide

C5H8F3NS — CID 130290984

IUPACN-(2,2,2-trifluoroethyl)propanethioamide
SMILESCCC(=S)NCC(F)(F)F
InChIInChI=1S/C5H8F3NS/c1-2-4(10)9-3-5(6,7)8/h2-3H2,1H3,(H,9,10)
InChIKeyMSECUPFUBRPOIB-UHFFFAOYSA-N
MW171.19 g/mol
LogP1.88
Rot. Bonds2

About N-(2,2,2-trifluoroethyl)propanethioamide

N-(2,2,2-trifluoroethyl)propanethioamide (PubChem CID 130290984) has the molecular formula C5H8F3NS and a molecular weight of 171.19 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)propanethioamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)propanethioamide
PubChem CID130290984
Molecular FormulaC5H8F3NS
Molecular Weight171.19 g/mol
Exact Mass171.03
IUPAC NameN-(2,2,2-trifluoroethyl)propanethioamide
SMILESCCC(=S)NCC(F)(F)F
InChIInChI=1S/C5H8F3NS/c1-2-4(10)9-3-5(6,7)8/h2-3H2,1H3,(H,9,10)
InChIKeyMSECUPFUBRPOIB-UHFFFAOYSA-N
XLogP1.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.19
LogP ≤ 51.88
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-(2,2,2-trifluoroethyl)propanethioamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)propanethioamide (CID 130290984) is N-(2,2,2-trifluoroethyl)propanethioamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)propanethioamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)propanethioamide is CCC(=S)NCC(F)(F)F.
What is the InChIKey of N-(2,2,2-trifluoroethyl)propanethioamide?
The InChIKey is MSECUPFUBRPOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NS/c1-2-4(10)9-3-5(6,7)8/h2-3H2,1H3,(H,9,10).
What are the key properties of N-(2,2,2-trifluoroethyl)propanethioamide?
N-(2,2,2-trifluoroethyl)propanethioamide has a molecular weight of 171.19 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)propanethioamide is sourced from PubChem (CID 130290984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).