O-[1-(4-cyano-2-fluorophenyl)-3-phenylpropyl] pyrrolidine-1-carbothioate

C21H21FN2OS — CID 134960606

IUPACO-[1-(4-cyano-2-fluorophenyl)-3-phenylpropyl] pyrrolidine-1-carbothioate
SMILESN#Cc1ccc(C(CCc2ccccc2)OC(=S)N2CCCC2)c(F)c1
InChIInChI=1S/C21H21FN2OS/c22-19-14-17(15-23)8-10-18(19)20(11-9-16-6-2-1-3-7-16)25-21(26)24-12-4-5-13-24/h1-3,6-8,10,14,20H,4-5,9,11-13H2
InChIKeyWNHYPMMPDDNEDV-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.77
Rot. Bonds5

About O-[1-(4-cyano-2-fluorophenyl)-3-phenylpropyl] pyrrolidine-1-carbothioate

O-[1-(4-cyano-2-fluorophenyl)-3-phenylpropyl] pyrrolidine-1-carbothioate (PubChem CID 134960606) has the molecular formula C21H21FN2OS and a molecular weight of 368.48 g/mol. Its IUPAC name is O-[1-(4-cyano-2-fluorophenyl)-3-phenylpropyl] pyrrolidine-1-carbothioate.

Molecular Properties

Compound NameO-[1-(4-cyano-2-fluorophenyl)-3-phenylpropyl] pyrrolidine-1-carbothioate
PubChem CID134960606
Molecular FormulaC21H21FN2OS
Molecular Weight368.48 g/mol
Exact Mass368.14
IUPAC NameO-[1-(4-cyano-2-fluorophenyl)-3-phenylpropyl] pyrrolidine-1-carbothioate
SMILESN#Cc1ccc(C(CCc2ccccc2)OC(=S)N2CCCC2)c(F)c1
InChIInChI=1S/C21H21FN2OS/c22-19-14-17(15-23)8-10-18(19)20(11-9-16-6-2-1-3-7-16)25-21(26)24-12-4-5-13-24/h1-3,6-8,10,14,20H,4-5,9,11-13H2
InChIKeyWNHYPMMPDDNEDV-UHFFFAOYSA-N
XLogP4.77
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-[(E)-1,5-diphenylpent-1-en-3-yl] pyrrolidine-1-carbothioate
CID 102588584
3-fluoro-4-[(2-oxo-2-piperidin-1-ylethyl)amino]benzonitrile
CID 79769787
4-[1-(4-fluorophenyl)-3-piperidin-1-ylpropyl]-3-(hydroxymethyl)benzonitrile
CID 142243331
3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
CID 115748264
4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
CID 55298049
(1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 166704412
1-(azepan-1-yl)-2-phenylethanethione
CID 19832475
3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile
CID 170152009
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
3-fluoro-4-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]benzonitrile
CID 111121872
1-(azocan-1-yl)-3-methyl-5-phenylpentan-1-one
CID 71882918

Frequently Asked Questions

What is the IUPAC name of O-[1-(4-cyano-2-fluorophenyl)-3-phenylpropyl] pyrrolidine-1-carbothioate?
The IUPAC name of O-[1-(4-cyano-2-fluorophenyl)-3-phenylpropyl] pyrrolidine-1-carbothioate (CID 134960606) is O-[1-(4-cyano-2-fluorophenyl)-3-phenylpropyl] pyrrolidine-1-carbothioate.
What is the SMILES notation for O-[1-(4-cyano-2-fluorophenyl)-3-phenylpropyl] pyrrolidine-1-carbothioate?
The canonical SMILES for O-[1-(4-cyano-2-fluorophenyl)-3-phenylpropyl] pyrrolidine-1-carbothioate is N#Cc1ccc(C(CCc2ccccc2)OC(=S)N2CCCC2)c(F)c1.
What is the InChIKey of O-[1-(4-cyano-2-fluorophenyl)-3-phenylpropyl] pyrrolidine-1-carbothioate?
The InChIKey is WNHYPMMPDDNEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2OS/c22-19-14-17(15-23)8-10-18(19)20(11-9-16-6-2-1-3-7-16)25-21(26)24-12-4-5-13-24/h1-3,6-8,10,14,20H,4-5,9,11-13H2.
What are the key properties of O-[1-(4-cyano-2-fluorophenyl)-3-phenylpropyl] pyrrolidine-1-carbothioate?
O-[1-(4-cyano-2-fluorophenyl)-3-phenylpropyl] pyrrolidine-1-carbothioate has a molecular weight of 368.48 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1-(4-cyano-2-fluorophenyl)-3-phenylpropyl] pyrrolidine-1-carbothioate is sourced from PubChem (CID 134960606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).