O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-methoxyphenyl)carbamothioate

C18H16N2O4S — CID 5278671

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-methoxyphenyl)carbamothioate
SMILESCOc1ccccc1NC(=S)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H16N2O4S/c1-23-15-9-5-4-8-14(15)19-18(25)24-11-10-20-16(21)12-6-2-3-7-13(12)17(20)22/h2-9H,10-11H2,1H3,(H,19,25)
InChIKeyASRRRJXQQKHUBG-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.70
Rot. Bonds5

About O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-methoxyphenyl)carbamothioate

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-methoxyphenyl)carbamothioate (PubChem CID 5278671) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-methoxyphenyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-methoxyphenyl)carbamothioate
PubChem CID5278671
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-methoxyphenyl)carbamothioate
SMILESCOc1ccccc1NC(=S)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H16N2O4S/c1-23-15-9-5-4-8-14(15)19-18(25)24-11-10-20-16(21)12-6-2-3-7-13(12)17(20)22/h2-9H,10-11H2,1H3,(H,19,25)
InChIKeyASRRRJXQQKHUBG-UHFFFAOYSA-N
XLogP2.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-methoxyphenyl)carbamothioate 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 O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-methoxyphenyl)carbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-methoxyphenyl)carbamothioate (CID 5278671) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-methoxyphenyl)carbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-methoxyphenyl)carbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-methoxyphenyl)carbamothioate is COc1ccccc1NC(=S)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-methoxyphenyl)carbamothioate?
The InChIKey is ASRRRJXQQKHUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-23-15-9-5-4-8-14(15)19-18(25)24-11-10-20-16(21)12-6-2-3-7-13(12)17(20)22/h2-9H,10-11H2,1H3,(H,19,25).
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-methoxyphenyl)carbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-methoxyphenyl)carbamothioate has a molecular weight of 356.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-methoxyphenyl)carbamothioate is sourced from PubChem (CID 5278671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).