ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate

C20H24N2S — CID 3576753

IUPACethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate
SMILESC=CC/N=C(\SCC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H24N2S/c1-3-15-21-20(23-4-2)22(16-18-11-7-5-8-12-18)17-19-13-9-6-10-14-19/h3,5-14H,1,4,15-17H2,2H3/b21-20-
InChIKeyXWEPUBZREFKCNE-MRCUWXFGSA-N
MW324.49 g/mol
LogP4.98
Rot. Bonds7

About ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate

ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate (PubChem CID 3576753) has the molecular formula C20H24N2S and a molecular weight of 324.49 g/mol. Its IUPAC name is ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate.

Molecular Properties

Compound Nameethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate
PubChem CID3576753
Molecular FormulaC20H24N2S
Molecular Weight324.49 g/mol
Exact Mass324.17
IUPAC Nameethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate
SMILESC=CC/N=C(\SCC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H24N2S/c1-3-15-21-20(23-4-2)22(16-18-11-7-5-8-12-18)17-19-13-9-6-10-14-19/h3,5-14H,1,4,15-17H2,2H3/b21-20-
InChIKeyXWEPUBZREFKCNE-MRCUWXFGSA-N
XLogP4.98
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate?
The IUPAC name of ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate (CID 3576753) is ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate.
What is the SMILES notation for ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate?
The canonical SMILES for ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate is C=CC/N=C(\SCC)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate?
The InChIKey is XWEPUBZREFKCNE-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H24N2S/c1-3-15-21-20(23-4-2)22(16-18-11-7-5-8-12-18)17-19-13-9-6-10-14-19/h3,5-14H,1,4,15-17H2,2H3/b21-20-.
What are the key properties of ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate?
ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate has a molecular weight of 324.49 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate is sourced from PubChem (CID 3576753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).