3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propyl pyrrolidine-1-carbodithioate

C22H24N2O2S2 — CID 155568774

IUPAC3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propyl pyrrolidine-1-carbodithioate
SMILESO=C(/C=C/c1cccnc1)c1ccc(OCCCSC(=S)N2CCCC2)cc1
InChIInChI=1S/C22H24N2O2S2/c25-21(11-6-18-5-3-12-23-17-18)19-7-9-20(10-8-19)26-15-4-16-28-22(27)24-13-1-2-14-24/h3,5-12,17H,1-2,4,13-16H2/b11-6+
InChIKeyMBMZJJOXPFNZQA-IZZDOVSWSA-N
MW412.58 g/mol
LogP4.86
Rot. Bonds8

About 3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propyl pyrrolidine-1-carbodithioate

3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propyl pyrrolidine-1-carbodithioate (PubChem CID 155568774) has the molecular formula C22H24N2O2S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propyl pyrrolidine-1-carbodithioate
PubChem CID155568774
Molecular FormulaC22H24N2O2S2
Molecular Weight412.58 g/mol
Exact Mass412.13
IUPAC Name3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propyl pyrrolidine-1-carbodithioate
SMILESO=C(/C=C/c1cccnc1)c1ccc(OCCCSC(=S)N2CCCC2)cc1
InChIInChI=1S/C22H24N2O2S2/c25-21(11-6-18-5-3-12-23-17-18)19-7-9-20(10-8-19)26-15-4-16-28-22(27)24-13-1-2-14-24/h3,5-12,17H,1-2,4,13-16H2/b11-6+
InChIKeyMBMZJJOXPFNZQA-IZZDOVSWSA-N
XLogP4.86
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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1-[4-[3-(4-Pyridin-3-ylpiperazin-1-yl)propoxy]phenyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propyl pyrrolidine-1-carbodithioate?
The IUPAC name of 3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propyl pyrrolidine-1-carbodithioate (CID 155568774) is 3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for 3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propyl pyrrolidine-1-carbodithioate?
The canonical SMILES for 3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propyl pyrrolidine-1-carbodithioate is O=C(/C=C/c1cccnc1)c1ccc(OCCCSC(=S)N2CCCC2)cc1.
What is the InChIKey of 3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propyl pyrrolidine-1-carbodithioate?
The InChIKey is MBMZJJOXPFNZQA-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H24N2O2S2/c25-21(11-6-18-5-3-12-23-17-18)19-7-9-20(10-8-19)26-15-4-16-28-22(27)24-13-1-2-14-24/h3,5-12,17H,1-2,4,13-16H2/b11-6+.
What are the key properties of 3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propyl pyrrolidine-1-carbodithioate?
3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propyl pyrrolidine-1-carbodithioate has a molecular weight of 412.58 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 155568774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).