S-methyl 3-[[2-ethoxyethyl(methyl)amino]methyl]naphthalene-2-carbothioate

C18H23NO2S — CID 143584341

IUPACS-methyl 3-[[2-ethoxyethyl(methyl)amino]methyl]naphthalene-2-carbothioate
SMILESCCOCCN(C)Cc1cc2ccccc2cc1C(=O)SC
InChIInChI=1S/C18H23NO2S/c1-4-21-10-9-19(2)13-16-11-14-7-5-6-8-15(14)12-17(16)18(20)22-3/h5-8,11-12H,4,9-10,13H2,1-3H3
InChIKeyBMJBNHBLHARLNA-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.81
Rot. Bonds7

About S-methyl 3-[[2-ethoxyethyl(methyl)amino]methyl]naphthalene-2-carbothioate

S-methyl 3-[[2-ethoxyethyl(methyl)amino]methyl]naphthalene-2-carbothioate (PubChem CID 143584341) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is S-methyl 3-[[2-ethoxyethyl(methyl)amino]methyl]naphthalene-2-carbothioate.

Molecular Properties

Compound NameS-methyl 3-[[2-ethoxyethyl(methyl)amino]methyl]naphthalene-2-carbothioate
PubChem CID143584341
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC NameS-methyl 3-[[2-ethoxyethyl(methyl)amino]methyl]naphthalene-2-carbothioate
SMILESCCOCCN(C)Cc1cc2ccccc2cc1C(=O)SC
InChIInChI=1S/C18H23NO2S/c1-4-21-10-9-19(2)13-16-11-14-7-5-6-8-15(14)12-17(16)18(20)22-3/h5-8,11-12H,4,9-10,13H2,1-3H3
InChIKeyBMJBNHBLHARLNA-UHFFFAOYSA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-methyl 3-[[2-ethoxyethyl(methyl)amino]methyl]naphthalene-2-carbothioate 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-methyl 3-[[2-ethoxyethyl(methyl)amino]methyl]naphthalene-2-carbothioate?
The IUPAC name of S-methyl 3-[[2-ethoxyethyl(methyl)amino]methyl]naphthalene-2-carbothioate (CID 143584341) is S-methyl 3-[[2-ethoxyethyl(methyl)amino]methyl]naphthalene-2-carbothioate.
What is the SMILES notation for S-methyl 3-[[2-ethoxyethyl(methyl)amino]methyl]naphthalene-2-carbothioate?
The canonical SMILES for S-methyl 3-[[2-ethoxyethyl(methyl)amino]methyl]naphthalene-2-carbothioate is CCOCCN(C)Cc1cc2ccccc2cc1C(=O)SC.
What is the InChIKey of S-methyl 3-[[2-ethoxyethyl(methyl)amino]methyl]naphthalene-2-carbothioate?
The InChIKey is BMJBNHBLHARLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-4-21-10-9-19(2)13-16-11-14-7-5-6-8-15(14)12-17(16)18(20)22-3/h5-8,11-12H,4,9-10,13H2,1-3H3.
What are the key properties of S-methyl 3-[[2-ethoxyethyl(methyl)amino]methyl]naphthalene-2-carbothioate?
S-methyl 3-[[2-ethoxyethyl(methyl)amino]methyl]naphthalene-2-carbothioate has a molecular weight of 317.45 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-[[2-ethoxyethyl(methyl)amino]methyl]naphthalene-2-carbothioate is sourced from PubChem (CID 143584341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).