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

C20H25IN2S — CID 44582558

IUPACethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide
SMILESC=CC/N=C(\SCC)N(Cc1ccccc1)Cc1ccccc1.I
InChIInChI=1S/C20H24N2S.HI/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;1H/b21-20-;
InChIKeyNLGCCSKKACSZBL-CFRCJOIHSA-N
MW452.41 g/mol
LogP5.60
Rot. Bonds7

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

ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide (PubChem CID 44582558) has the molecular formula C20H25IN2S and a molecular weight of 452.41 g/mol. Its IUPAC name is ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide.

Molecular Properties

Compound Nameethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide
PubChem CID44582558
Molecular FormulaC20H25IN2S
Molecular Weight452.41 g/mol
Exact Mass452.08
IUPAC Nameethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide
SMILESC=CC/N=C(\SCC)N(Cc1ccccc1)Cc1ccccc1.I
InChIInChI=1S/C20H24N2S.HI/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;1H/b21-20-;
InChIKeyNLGCCSKKACSZBL-CFRCJOIHSA-N
XLogP5.60
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.41
LogP ≤ 55.60
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide?
The IUPAC name of ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide (CID 44582558) is ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide.
What is the SMILES notation for ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide?
The canonical SMILES for ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide is C=CC/N=C(\SCC)N(Cc1ccccc1)Cc1ccccc1.I.
What is the InChIKey of ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide?
The InChIKey is NLGCCSKKACSZBL-CFRCJOIHSA-N. The full InChI is InChI=1S/C20H24N2S.HI/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;1H/b21-20-;.
What are the key properties of ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide?
ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide has a molecular weight of 452.41 g/mol, XLogP of 5.60, 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;hydroiodide is sourced from PubChem (CID 44582558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).