[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate

C15H20N2O2S2 — CID 7605767

IUPAC[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCOc1cccc(CNC(=O)CSC(=S)N2CCCC2)c1
InChIInChI=1S/C15H20N2O2S2/c1-19-13-6-4-5-12(9-13)10-16-14(18)11-21-15(20)17-7-2-3-8-17/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,16,18)
InChIKeyKPKRSRQZWMCYRL-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.43
Rot. Bonds5

About [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 7605767) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID7605767
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCOc1cccc(CNC(=O)CSC(=S)N2CCCC2)c1
InChIInChI=1S/C15H20N2O2S2/c1-19-13-6-4-5-12(9-13)10-16-14(18)11-21-15(20)17-7-2-3-8-17/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,16,18)
InChIKeyKPKRSRQZWMCYRL-UHFFFAOYSA-N
XLogP2.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 7605767) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate is COc1cccc(CNC(=O)CSC(=S)N2CCCC2)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is KPKRSRQZWMCYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-19-13-6-4-5-12(9-13)10-16-14(18)11-21-15(20)17-7-2-3-8-17/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,16,18).
What are the key properties of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 324.47 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7605767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).