[2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-benzyl-N-phenylcarbamodithioate

C24H24N2O2S2 — CID 11224367

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-benzyl-N-phenylcarbamodithioate
SMILESCOc1ccc(C)cc1NC(=O)CSC(=S)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H24N2O2S2/c1-18-13-14-22(28-2)21(15-18)25-23(27)17-30-24(29)26(20-11-7-4-8-12-20)16-19-9-5-3-6-10-19/h3-15H,16-17H2,1-2H3,(H,25,27)
InChIKeyMZLJDQSIFGMDTI-UHFFFAOYSA-N
MW436.60 g/mol
LogP5.67
Rot. Bonds7

About [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-benzyl-N-phenylcarbamodithioate

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-benzyl-N-phenylcarbamodithioate (PubChem CID 11224367) has the molecular formula C24H24N2O2S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-benzyl-N-phenylcarbamodithioate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-benzyl-N-phenylcarbamodithioate
PubChem CID11224367
Molecular FormulaC24H24N2O2S2
Molecular Weight436.60 g/mol
Exact Mass436.13
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-benzyl-N-phenylcarbamodithioate
SMILESCOc1ccc(C)cc1NC(=O)CSC(=S)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H24N2O2S2/c1-18-13-14-22(28-2)21(15-18)25-23(27)17-30-24(29)26(20-11-7-4-8-12-20)16-19-9-5-3-6-10-19/h3-15H,16-17H2,1-2H3,(H,25,27)
InChIKeyMZLJDQSIFGMDTI-UHFFFAOYSA-N
XLogP5.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-benzyl-N-phenylcarbamodithioate 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 [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-benzyl-N-phenylcarbamodithioate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-benzyl-N-phenylcarbamodithioate (CID 11224367) is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-benzyl-N-phenylcarbamodithioate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-benzyl-N-phenylcarbamodithioate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-benzyl-N-phenylcarbamodithioate is COc1ccc(C)cc1NC(=O)CSC(=S)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-benzyl-N-phenylcarbamodithioate?
The InChIKey is MZLJDQSIFGMDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S2/c1-18-13-14-22(28-2)21(15-18)25-23(27)17-30-24(29)26(20-11-7-4-8-12-20)16-19-9-5-3-6-10-19/h3-15H,16-17H2,1-2H3,(H,25,27).
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-benzyl-N-phenylcarbamodithioate?
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-benzyl-N-phenylcarbamodithioate has a molecular weight of 436.60 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-benzyl-N-phenylcarbamodithioate is sourced from PubChem (CID 11224367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).