[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

C16H22N2O2S2 — CID 8539506

IUPAC[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESCOc1ccccc1CNC(=O)[C@H](C)SC(=S)N1CCCC1
InChIInChI=1S/C16H22N2O2S2/c1-12(22-16(21)18-9-5-6-10-18)15(19)17-11-13-7-3-4-8-14(13)20-2/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyWJFPEBNKMSGGLY-LBPRGKRZSA-N
MW338.50 g/mol
LogP2.81
Rot. Bonds5

About [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 8539506) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID8539506
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC Name[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESCOc1ccccc1CNC(=O)[C@H](C)SC(=S)N1CCCC1
InChIInChI=1S/C16H22N2O2S2/c1-12(22-16(21)18-9-5-6-10-18)15(19)17-11-13-7-3-4-8-14(13)20-2/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyWJFPEBNKMSGGLY-LBPRGKRZSA-N
XLogP2.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 38150329
[1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate
CID 51235045
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] pyrrolidine-1-carbodithioate
CID 78719902
N-[(2-methoxyphenyl)methyl]-2-oxo-2-piperidin-1-ylacetamide
CID 108517303
2-[(2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 28570278
1-(azepan-1-yl)-2-[(2-methoxyphenyl)methylamino]ethanone
CID 28570429
4-(azepane-1-carbonyl)-N-[(2-methoxyphenyl)methyl]benzamide
CID 109047377
(2S)-2-chloro-N-[(2-methoxyphenyl)methyl]propanamide
CID 9291152
N-[(2-methoxyphenyl)methyl]-3-(piperidine-1-carbonyl)benzamide
CID 109051991
N-[(2-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 8901770
N-[(2-methoxyphenyl)methyl]-2-pyrimidin-2-ylsulfanylpropanamide
CID 51234035
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea
CID 52810254

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (CID 8539506) is [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is COc1ccccc1CNC(=O)[C@H](C)SC(=S)N1CCCC1.
What is the InChIKey of [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is WJFPEBNKMSGGLY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-12(22-16(21)18-9-5-6-10-18)15(19)17-11-13-7-3-4-8-14(13)20-2/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,17,19)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate has a molecular weight of 338.50 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 8539506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).