2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide

C10H8F3NOS — CID 141059114

IUPAC2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide
SMILESCC(=O)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H8F3NOS/c1-6(15)9(16)14-8-4-2-3-7(5-8)10(11,12)13/h2-5H,1H3,(H,14,16)
InChIKeyYZUAWSOKXKOHOP-UHFFFAOYSA-N
MW247.24 g/mol
LogP3.03
Rot. Bonds2

About 2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide

2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide (PubChem CID 141059114) has the molecular formula C10H8F3NOS and a molecular weight of 247.24 g/mol. Its IUPAC name is 2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide.

Molecular Properties

Compound Name2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide
PubChem CID141059114
Molecular FormulaC10H8F3NOS
Molecular Weight247.24 g/mol
Exact Mass247.03
IUPAC Name2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide
SMILESCC(=O)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H8F3NOS/c1-6(15)9(16)14-8-4-2-3-7(5-8)10(11,12)13/h2-5H,1H3,(H,14,16)
InChIKeyYZUAWSOKXKOHOP-UHFFFAOYSA-N
XLogP3.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
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CID 970620
2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 71371552
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 10542294
N-(4-tert-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501438
2-acetamido-N-[3-(trifluoromethyl)phenyl]propanamide
CID 78776683
6-oxo-N-[3-(trifluoromethyl)phenyl]heptanamide
CID 12857135
2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid
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1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 19649247

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide?
The IUPAC name of 2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide (CID 141059114) is 2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide.
What is the SMILES notation for 2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide?
The canonical SMILES for 2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide is CC(=O)C(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide?
The InChIKey is YZUAWSOKXKOHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NOS/c1-6(15)9(16)14-8-4-2-3-7(5-8)10(11,12)13/h2-5H,1H3,(H,14,16).
What are the key properties of 2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide?
2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide has a molecular weight of 247.24 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide is sourced from PubChem (CID 141059114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).