1-[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]-2-methoxyethanethione

C19H21NOS — CID 15505083

IUPAC1-[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]-2-methoxyethanethione
SMILESCOCC(=S)N1[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1
InChIInChI=1S/C19H21NOS/c1-21-14-19(22)20-17(15-8-4-2-5-9-15)12-13-18(20)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3/t17-,18-/m1/s1
InChIKeyZCVSHOZEFHUALF-QZTJIDSGSA-N
MW311.45 g/mol
LogP4.54
Rot. Bonds4

About 1-[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]-2-methoxyethanethione

1-[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]-2-methoxyethanethione (PubChem CID 15505083) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]-2-methoxyethanethione.

Molecular Properties

Compound Name1-[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]-2-methoxyethanethione
PubChem CID15505083
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name1-[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]-2-methoxyethanethione
SMILESCOCC(=S)N1[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1
InChIInChI=1S/C19H21NOS/c1-21-14-19(22)20-17(15-8-4-2-5-9-15)12-13-18(20)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3/t17-,18-/m1/s1
InChIKeyZCVSHOZEFHUALF-QZTJIDSGSA-N
XLogP4.54
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Biphenyl-4-yl(morpholin-4-yl)methanethione
CID 2193280
3-Phenyl-2-propyl-1-isoindolinethione
CID 3463134
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CID 281037
Oxazolidine, 3-(1-phenylbutyl)-, hydrochloride
CID 3056418
2-[1,2-Diphenylethyl(2-hydroxyethyl)amino]ethanol
CID 410852
2,6-Dimethyl-4-(phenylcarbonothioyl)morpholine
CID 2906413
4-Benzhydrylmorpholine
CID 4585434
(2S)-N-benzhydryl-N-ethyl-3-fluoro-2-methoxypropan-1-amine
CID 155930476
(4-Ethylphenyl)(morpholin-4-yl)methanethione
CID 975786
1,2-Ethanediamine, N,N,N',N'-tetrakis(2-methoxyethyl)-1,2-diphenyl-, (R*,S*)-
CID 613655
4-(1-Phenylpentyl)morpholine
CID 3765458
2-[Benzyl(1-phenylethyl)amino]ethanol
CID 11448215

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]-2-methoxyethanethione?
The IUPAC name of 1-[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]-2-methoxyethanethione (CID 15505083) is 1-[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]-2-methoxyethanethione.
What is the SMILES notation for 1-[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]-2-methoxyethanethione?
The canonical SMILES for 1-[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]-2-methoxyethanethione is COCC(=S)N1[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]-2-methoxyethanethione?
The InChIKey is ZCVSHOZEFHUALF-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H21NOS/c1-21-14-19(22)20-17(15-8-4-2-5-9-15)12-13-18(20)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3/t17-,18-/m1/s1.
What are the key properties of 1-[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]-2-methoxyethanethione?
1-[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]-2-methoxyethanethione has a molecular weight of 311.45 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]-2-methoxyethanethione is sourced from PubChem (CID 15505083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).