phenyl N'-benzyl-N,N-diethylcarbamimidothioate

C18H22N2S — CID 122363995

IUPACphenyl N'-benzyl-N,N-diethylcarbamimidothioate
SMILESCCN(CC)/C(=N\Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H22N2S/c1-3-20(4-2)18(21-17-13-9-6-10-14-17)19-15-16-11-7-5-8-12-16/h5-14H,3-4,15H2,1-2H3/b19-18+
InChIKeyNWMWHLUXLXQHNL-VHEBQXMUSA-N
MW298.45 g/mol
LogP4.68
Rot. Bonds5

About phenyl N'-benzyl-N,N-diethylcarbamimidothioate

phenyl N'-benzyl-N,N-diethylcarbamimidothioate (PubChem CID 122363995) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is phenyl N'-benzyl-N,N-diethylcarbamimidothioate.

Molecular Properties

Compound Namephenyl N'-benzyl-N,N-diethylcarbamimidothioate
PubChem CID122363995
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Namephenyl N'-benzyl-N,N-diethylcarbamimidothioate
SMILESCCN(CC)/C(=N\Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H22N2S/c1-3-20(4-2)18(21-17-13-9-6-10-14-17)19-15-16-11-7-5-8-12-16/h5-14H,3-4,15H2,1-2H3/b19-18+
InChIKeyNWMWHLUXLXQHNL-VHEBQXMUSA-N
XLogP4.68
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.68
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'}

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Frequently Asked Questions

What is the IUPAC name of phenyl N'-benzyl-N,N-diethylcarbamimidothioate?
The IUPAC name of phenyl N'-benzyl-N,N-diethylcarbamimidothioate (CID 122363995) is phenyl N'-benzyl-N,N-diethylcarbamimidothioate.
What is the SMILES notation for phenyl N'-benzyl-N,N-diethylcarbamimidothioate?
The canonical SMILES for phenyl N'-benzyl-N,N-diethylcarbamimidothioate is CCN(CC)/C(=N\Cc1ccccc1)Sc1ccccc1.
What is the InChIKey of phenyl N'-benzyl-N,N-diethylcarbamimidothioate?
The InChIKey is NWMWHLUXLXQHNL-VHEBQXMUSA-N. The full InChI is InChI=1S/C18H22N2S/c1-3-20(4-2)18(21-17-13-9-6-10-14-17)19-15-16-11-7-5-8-12-16/h5-14H,3-4,15H2,1-2H3/b19-18+.
What are the key properties of phenyl N'-benzyl-N,N-diethylcarbamimidothioate?
phenyl N'-benzyl-N,N-diethylcarbamimidothioate has a molecular weight of 298.45 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N'-benzyl-N,N-diethylcarbamimidothioate is sourced from PubChem (CID 122363995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).