benzyl N-(2,5-dichlorophenyl)-2-morpholin-4-ylethanimidothioate

C19H20Cl2N2OS — CID 10810680

IUPACbenzyl N-(2,5-dichlorophenyl)-2-morpholin-4-ylethanimidothioate
SMILESClc1ccc(Cl)c(/N=C(/CN2CCOCC2)SCc2ccccc2)c1
InChIInChI=1S/C19H20Cl2N2OS/c20-16-6-7-17(21)18(12-16)22-19(13-23-8-10-24-11-9-23)25-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2/b22-19-
InChIKeyRWCXOTSHDHEYKH-QOCHGBHMSA-N
MW395.36 g/mol
LogP5.29
Rot. Bonds5

About benzyl N-(2,5-dichlorophenyl)-2-morpholin-4-ylethanimidothioate

benzyl N-(2,5-dichlorophenyl)-2-morpholin-4-ylethanimidothioate (PubChem CID 10810680) has the molecular formula C19H20Cl2N2OS and a molecular weight of 395.36 g/mol. Its IUPAC name is benzyl N-(2,5-dichlorophenyl)-2-morpholin-4-ylethanimidothioate.

Molecular Properties

Compound Namebenzyl N-(2,5-dichlorophenyl)-2-morpholin-4-ylethanimidothioate
PubChem CID10810680
Molecular FormulaC19H20Cl2N2OS
Molecular Weight395.36 g/mol
Exact Mass394.07
IUPAC Namebenzyl N-(2,5-dichlorophenyl)-2-morpholin-4-ylethanimidothioate
SMILESClc1ccc(Cl)c(/N=C(/CN2CCOCC2)SCc2ccccc2)c1
InChIInChI=1S/C19H20Cl2N2OS/c20-16-6-7-17(21)18(12-16)22-19(13-23-8-10-24-11-9-23)25-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2/b22-19-
InChIKeyRWCXOTSHDHEYKH-QOCHGBHMSA-N
XLogP5.29
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.36
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-(2,5-dichlorophenyl)-2-morpholin-4-ylethanimidothioate 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 benzyl N-(2,5-dichlorophenyl)-2-morpholin-4-ylethanimidothioate?
The IUPAC name of benzyl N-(2,5-dichlorophenyl)-2-morpholin-4-ylethanimidothioate (CID 10810680) is benzyl N-(2,5-dichlorophenyl)-2-morpholin-4-ylethanimidothioate.
What is the SMILES notation for benzyl N-(2,5-dichlorophenyl)-2-morpholin-4-ylethanimidothioate?
The canonical SMILES for benzyl N-(2,5-dichlorophenyl)-2-morpholin-4-ylethanimidothioate is Clc1ccc(Cl)c(/N=C(/CN2CCOCC2)SCc2ccccc2)c1.
What is the InChIKey of benzyl N-(2,5-dichlorophenyl)-2-morpholin-4-ylethanimidothioate?
The InChIKey is RWCXOTSHDHEYKH-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H20Cl2N2OS/c20-16-6-7-17(21)18(12-16)22-19(13-23-8-10-24-11-9-23)25-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2/b22-19-.
What are the key properties of benzyl N-(2,5-dichlorophenyl)-2-morpholin-4-ylethanimidothioate?
benzyl N-(2,5-dichlorophenyl)-2-morpholin-4-ylethanimidothioate has a molecular weight of 395.36 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2,5-dichlorophenyl)-2-morpholin-4-ylethanimidothioate is sourced from PubChem (CID 10810680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).