S-benzyl 2-[benzyl(methyl)amino]-2-phenylethanethioate

C23H23NOS — CID 10338638

IUPACS-benzyl 2-[benzyl(methyl)amino]-2-phenylethanethioate
SMILESCN(Cc1ccccc1)C(C(=O)SCc1ccccc1)c1ccccc1
InChIInChI=1S/C23H23NOS/c1-24(17-19-11-5-2-6-12-19)22(21-15-9-4-10-16-21)23(25)26-18-20-13-7-3-8-14-20/h2-16,22H,17-18H2,1H3
InChIKeyPFJIWBUCBHZFKX-UHFFFAOYSA-N
MW361.51 g/mol
LogP5.32
Rot. Bonds7

About S-benzyl 2-[benzyl(methyl)amino]-2-phenylethanethioate

S-benzyl 2-[benzyl(methyl)amino]-2-phenylethanethioate (PubChem CID 10338638) has the molecular formula C23H23NOS and a molecular weight of 361.51 g/mol. Its IUPAC name is S-benzyl 2-[benzyl(methyl)amino]-2-phenylethanethioate.

Molecular Properties

Compound NameS-benzyl 2-[benzyl(methyl)amino]-2-phenylethanethioate
PubChem CID10338638
Molecular FormulaC23H23NOS
Molecular Weight361.51 g/mol
Exact Mass361.15
IUPAC NameS-benzyl 2-[benzyl(methyl)amino]-2-phenylethanethioate
SMILESCN(Cc1ccccc1)C(C(=O)SCc1ccccc1)c1ccccc1
InChIInChI=1S/C23H23NOS/c1-24(17-19-11-5-2-6-12-19)22(21-15-9-4-10-16-21)23(25)26-18-20-13-7-3-8-14-20/h2-16,22H,17-18H2,1H3
InChIKeyPFJIWBUCBHZFKX-UHFFFAOYSA-N
XLogP5.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-benzyl 2-[benzyl(methyl)amino]-2-phenylethanethioate 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 S-benzyl 2-[benzyl(methyl)amino]-2-phenylethanethioate?
The IUPAC name of S-benzyl 2-[benzyl(methyl)amino]-2-phenylethanethioate (CID 10338638) is S-benzyl 2-[benzyl(methyl)amino]-2-phenylethanethioate.
What is the SMILES notation for S-benzyl 2-[benzyl(methyl)amino]-2-phenylethanethioate?
The canonical SMILES for S-benzyl 2-[benzyl(methyl)amino]-2-phenylethanethioate is CN(Cc1ccccc1)C(C(=O)SCc1ccccc1)c1ccccc1.
What is the InChIKey of S-benzyl 2-[benzyl(methyl)amino]-2-phenylethanethioate?
The InChIKey is PFJIWBUCBHZFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NOS/c1-24(17-19-11-5-2-6-12-19)22(21-15-9-4-10-16-21)23(25)26-18-20-13-7-3-8-14-20/h2-16,22H,17-18H2,1H3.
What are the key properties of S-benzyl 2-[benzyl(methyl)amino]-2-phenylethanethioate?
S-benzyl 2-[benzyl(methyl)amino]-2-phenylethanethioate has a molecular weight of 361.51 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl 2-[benzyl(methyl)amino]-2-phenylethanethioate is sourced from PubChem (CID 10338638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).