N-(3-ethylphenyl)-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide

C20H21F3N2S — CID 45489222

IUPACN-(3-ethylphenyl)-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
SMILESCCc1cccc(NC(=S)N2CCCC2c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2S/c1-2-14-7-5-8-15(13-14)24-19(26)25-12-6-11-18(25)16-9-3-4-10-17(16)20(21,22)23/h3-5,7-10,13,18H,2,6,11-12H2,1H3,(H,24,26)
InChIKeyGNTWNMCTVSHXSR-UHFFFAOYSA-N
MW378.46 g/mol
LogP5.80
Rot. Bonds3

About N-(3-ethylphenyl)-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide

N-(3-ethylphenyl)-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide (PubChem CID 45489222) has the molecular formula C20H21F3N2S and a molecular weight of 378.46 g/mol. Its IUPAC name is N-(3-ethylphenyl)-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
PubChem CID45489222
Molecular FormulaC20H21F3N2S
Molecular Weight378.46 g/mol
Exact Mass378.14
IUPAC NameN-(3-ethylphenyl)-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
SMILESCCc1cccc(NC(=S)N2CCCC2c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2S/c1-2-14-7-5-8-15(13-14)24-19(26)25-12-6-11-18(25)16-9-3-4-10-17(16)20(21,22)23/h3-5,7-10,13,18H,2,6,11-12H2,1H3,(H,24,26)
InChIKeyGNTWNMCTVSHXSR-UHFFFAOYSA-N
XLogP5.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.46
LogP ≤ 55.80
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

(2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
CID 97010091
N-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 71821627
N-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 146085152
N-(3-ethylphenyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 86987252
[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl] N-tert-butylcarbamate
CID 174931684
N-[3-(imidazol-1-ylmethyl)phenyl]-2-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 47050883
2-benzyl-N-phenylpyrrolidine-1-carbothioamide
CID 134100768
2-(2-chlorophenyl)-N-[3-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 87010464
N-(3-ethylphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide
CID 50804384
1-[(3-ethylphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 9239016
1-[2-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 174870012
N-(3-ethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carboxamide
CID 23763777

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide?
The IUPAC name of N-(3-ethylphenyl)-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide (CID 45489222) is N-(3-ethylphenyl)-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(3-ethylphenyl)-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(3-ethylphenyl)-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide is CCc1cccc(NC(=S)N2CCCC2c2ccccc2C(F)(F)F)c1.
What is the InChIKey of N-(3-ethylphenyl)-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide?
The InChIKey is GNTWNMCTVSHXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2S/c1-2-14-7-5-8-15(13-14)24-19(26)25-12-6-11-18(25)16-9-3-4-10-17(16)20(21,22)23/h3-5,7-10,13,18H,2,6,11-12H2,1H3,(H,24,26).
What are the key properties of N-(3-ethylphenyl)-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide?
N-(3-ethylphenyl)-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide has a molecular weight of 378.46 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide is sourced from PubChem (CID 45489222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).