[1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate

C16H22N2OS2 — CID 51235045

IUPAC[1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate
SMILESCC(SC(=S)N1CCCC1)C(=O)NCCc1ccccc1
InChIInChI=1S/C16H22N2OS2/c1-13(21-16(20)18-11-5-6-12-18)15(19)17-10-9-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,17,19)
InChIKeySCDSTMBIXWRBII-UHFFFAOYSA-N
MW322.50 g/mol
LogP2.85
Rot. Bonds5

About [1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate

[1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 51235045) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID51235045
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate
SMILESCC(SC(=S)N1CCCC1)C(=O)NCCc1ccccc1
InChIInChI=1S/C16H22N2OS2/c1-13(21-16(20)18-11-5-6-12-18)15(19)17-10-9-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,17,19)
InChIKeySCDSTMBIXWRBII-UHFFFAOYSA-N
XLogP2.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539586
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539506
[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate
CID 8539488
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539552
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7606742
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539310
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7583965
(2S)-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-phenylethyl)propanamide
CID 8996376
(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)propanamide
CID 30741193
benzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate
CID 118725427
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 9494444

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate (CID 51235045) is [1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate is CC(SC(=S)N1CCCC1)C(=O)NCCc1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is SCDSTMBIXWRBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-13(21-16(20)18-11-5-6-12-18)15(19)17-10-9-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,17,19).
What are the key properties of [1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate?
[1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate has a molecular weight of 322.50 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 51235045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).