N-[3-(trifluoromethyl)phenyl]ethanethioamide

C9H8F3NS — CID 3038368

IUPACN-[3-(trifluoromethyl)phenyl]ethanethioamide
SMILESCC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H8F3NS/c1-6(14)13-8-4-2-3-7(5-8)9(10,11)12/h2-5H,1H3,(H,13,14)
InChIKeyGPRNWYQPMXUEGO-UHFFFAOYSA-N
MW219.23 g/mol
LogP3.46
Rot. Bonds1

About N-[3-(trifluoromethyl)phenyl]ethanethioamide

N-[3-(trifluoromethyl)phenyl]ethanethioamide (PubChem CID 3038368) has the molecular formula C9H8F3NS and a molecular weight of 219.23 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]ethanethioamide.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)phenyl]ethanethioamide
PubChem CID3038368
Molecular FormulaC9H8F3NS
Molecular Weight219.23 g/mol
Exact Mass219.03
IUPAC NameN-[3-(trifluoromethyl)phenyl]ethanethioamide
SMILESCC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H8F3NS/c1-6(14)13-8-4-2-3-7(5-8)9(10,11)12/h2-5H,1H3,(H,13,14)
InChIKeyGPRNWYQPMXUEGO-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 141059114
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 71371552
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652248
2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 57174793
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19653312
1-(diaminomethylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 45033851

Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)phenyl]ethanethioamide?
The IUPAC name of N-[3-(trifluoromethyl)phenyl]ethanethioamide (CID 3038368) is N-[3-(trifluoromethyl)phenyl]ethanethioamide.
What is the SMILES notation for N-[3-(trifluoromethyl)phenyl]ethanethioamide?
The canonical SMILES for N-[3-(trifluoromethyl)phenyl]ethanethioamide is CC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]ethanethioamide?
The InChIKey is GPRNWYQPMXUEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NS/c1-6(14)13-8-4-2-3-7(5-8)9(10,11)12/h2-5H,1H3,(H,13,14).
What are the key properties of N-[3-(trifluoromethyl)phenyl]ethanethioamide?
N-[3-(trifluoromethyl)phenyl]ethanethioamide has a molecular weight of 219.23 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)phenyl]ethanethioamide is sourced from PubChem (CID 3038368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).