methyl N'-benzyl-N-(2-phenylethyl)carbamimidothioate

C17H20N2S — CID 146341742

IUPACmethyl N'-benzyl-N-(2-phenylethyl)carbamimidothioate
SMILESCS/C(=N\Cc1ccccc1)NCCc1ccccc1
InChIInChI=1S/C17H20N2S/c1-20-17(19-14-16-10-6-3-7-11-16)18-13-12-15-8-4-2-5-9-15/h2-11H,12-14H2,1H3,(H,18,19)
InChIKeyCMQYQPBPDPVUDM-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.74
Rot. Bonds5

About methyl N'-benzyl-N-(2-phenylethyl)carbamimidothioate

methyl N'-benzyl-N-(2-phenylethyl)carbamimidothioate (PubChem CID 146341742) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is methyl N'-benzyl-N-(2-phenylethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-benzyl-N-(2-phenylethyl)carbamimidothioate
PubChem CID146341742
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Namemethyl N'-benzyl-N-(2-phenylethyl)carbamimidothioate
SMILESCS/C(=N\Cc1ccccc1)NCCc1ccccc1
InChIInChI=1S/C17H20N2S/c1-20-17(19-14-16-10-6-3-7-11-16)18-13-12-15-8-4-2-5-9-15/h2-11H,12-14H2,1H3,(H,18,19)
InChIKeyCMQYQPBPDPVUDM-UHFFFAOYSA-N
XLogP3.74
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl N'-benzyl-N-(2-phenylethyl)carbamimidothioate 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 methyl N'-benzyl-N-(2-phenylethyl)carbamimidothioate?
The IUPAC name of methyl N'-benzyl-N-(2-phenylethyl)carbamimidothioate (CID 146341742) is methyl N'-benzyl-N-(2-phenylethyl)carbamimidothioate.
What is the SMILES notation for methyl N'-benzyl-N-(2-phenylethyl)carbamimidothioate?
The canonical SMILES for methyl N'-benzyl-N-(2-phenylethyl)carbamimidothioate is CS/C(=N\Cc1ccccc1)NCCc1ccccc1.
What is the InChIKey of methyl N'-benzyl-N-(2-phenylethyl)carbamimidothioate?
The InChIKey is CMQYQPBPDPVUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-20-17(19-14-16-10-6-3-7-11-16)18-13-12-15-8-4-2-5-9-15/h2-11H,12-14H2,1H3,(H,18,19).
What are the key properties of methyl N'-benzyl-N-(2-phenylethyl)carbamimidothioate?
methyl N'-benzyl-N-(2-phenylethyl)carbamimidothioate has a molecular weight of 284.43 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-benzyl-N-(2-phenylethyl)carbamimidothioate is sourced from PubChem (CID 146341742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).