N-[4-(trifluoromethyl)phenyl]butanethioamide

C11H12F3NS — CID 164672673

IUPACN-[4-(trifluoromethyl)phenyl]butanethioamide
SMILESCCCC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NS/c1-2-3-10(16)15-9-6-4-8(5-7-9)11(12,13)14/h4-7H,2-3H2,1H3,(H,15,16)
InChIKeyMTIRRQDCQOUEBH-UHFFFAOYSA-N
MW247.28 g/mol
LogP4.24
Rot. Bonds3

About N-[4-(trifluoromethyl)phenyl]butanethioamide

N-[4-(trifluoromethyl)phenyl]butanethioamide (PubChem CID 164672673) has the molecular formula C11H12F3NS and a molecular weight of 247.28 g/mol. Its IUPAC name is N-[4-(trifluoromethyl)phenyl]butanethioamide.

Molecular Properties

Compound NameN-[4-(trifluoromethyl)phenyl]butanethioamide
PubChem CID164672673
Molecular FormulaC11H12F3NS
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC NameN-[4-(trifluoromethyl)phenyl]butanethioamide
SMILESCCCC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NS/c1-2-3-10(16)15-9-6-4-8(5-7-9)11(12,13)14/h4-7H,2-3H2,1H3,(H,15,16)
InChIKeyMTIRRQDCQOUEBH-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 54.24
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-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889
2-(propylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 60648393
1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17262922
2-(dipropylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 109006608
molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825
2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 51108589
(2R)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685800
(2S)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685798
1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17312818
(2S,3S)-2-amino-3-methyl-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 42313687
2-(butylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 108993089
dimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium
CID 10623396

Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethyl)phenyl]butanethioamide?
The IUPAC name of N-[4-(trifluoromethyl)phenyl]butanethioamide (CID 164672673) is N-[4-(trifluoromethyl)phenyl]butanethioamide.
What is the SMILES notation for N-[4-(trifluoromethyl)phenyl]butanethioamide?
The canonical SMILES for N-[4-(trifluoromethyl)phenyl]butanethioamide is CCCC(=S)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-(trifluoromethyl)phenyl]butanethioamide?
The InChIKey is MTIRRQDCQOUEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NS/c1-2-3-10(16)15-9-6-4-8(5-7-9)11(12,13)14/h4-7H,2-3H2,1H3,(H,15,16).
What are the key properties of N-[4-(trifluoromethyl)phenyl]butanethioamide?
N-[4-(trifluoromethyl)phenyl]butanethioamide has a molecular weight of 247.28 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethyl)phenyl]butanethioamide is sourced from PubChem (CID 164672673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).