N-(3,3,3-trifluoropropyl)propanethioamide

C6H10F3NS — CID 175314979

IUPACN-(3,3,3-trifluoropropyl)propanethioamide
SMILESCCC(=S)NCCC(F)(F)F
InChIInChI=1S/C6H10F3NS/c1-2-5(11)10-4-3-6(7,8)9/h2-4H2,1H3,(H,10,11)
InChIKeyCALDHZBJOJJSBZ-UHFFFAOYSA-N
MW185.21 g/mol
LogP2.27
Rot. Bonds3

About N-(3,3,3-trifluoropropyl)propanethioamide

N-(3,3,3-trifluoropropyl)propanethioamide (PubChem CID 175314979) has the molecular formula C6H10F3NS and a molecular weight of 185.21 g/mol. Its IUPAC name is N-(3,3,3-trifluoropropyl)propanethioamide.

Molecular Properties

Compound NameN-(3,3,3-trifluoropropyl)propanethioamide
PubChem CID175314979
Molecular FormulaC6H10F3NS
Molecular Weight185.21 g/mol
Exact Mass185.05
IUPAC NameN-(3,3,3-trifluoropropyl)propanethioamide
SMILESCCC(=S)NCCC(F)(F)F
InChIInChI=1S/C6H10F3NS/c1-2-5(11)10-4-3-6(7,8)9/h2-4H2,1H3,(H,10,11)
InChIKeyCALDHZBJOJJSBZ-UHFFFAOYSA-N
XLogP2.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.21
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(3,3,3-trifluoropropyl)propanethioamide 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 N-(3,3,3-trifluoropropyl)propanethioamide?
The IUPAC name of N-(3,3,3-trifluoropropyl)propanethioamide (CID 175314979) is N-(3,3,3-trifluoropropyl)propanethioamide.
What is the SMILES notation for N-(3,3,3-trifluoropropyl)propanethioamide?
The canonical SMILES for N-(3,3,3-trifluoropropyl)propanethioamide is CCC(=S)NCCC(F)(F)F.
What is the InChIKey of N-(3,3,3-trifluoropropyl)propanethioamide?
The InChIKey is CALDHZBJOJJSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NS/c1-2-5(11)10-4-3-6(7,8)9/h2-4H2,1H3,(H,10,11).
What are the key properties of N-(3,3,3-trifluoropropyl)propanethioamide?
N-(3,3,3-trifluoropropyl)propanethioamide has a molecular weight of 185.21 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,3-trifluoropropyl)propanethioamide is sourced from PubChem (CID 175314979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).