O-[2-(2-methoxyphenyl)ethyl] N-(4-nitrophenyl)carbamothioate

C16H16N2O4S — CID 44560205

IUPACO-[2-(2-methoxyphenyl)ethyl] N-(4-nitrophenyl)carbamothioate
SMILESCOc1ccccc1CCOC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O4S/c1-21-15-5-3-2-4-12(15)10-11-22-16(23)17-13-6-8-14(9-7-13)18(19)20/h2-9H,10-11H2,1H3,(H,17,23)
InChIKeyAXTREVCPUAWYPE-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.56
Rot. Bonds6

About O-[2-(2-methoxyphenyl)ethyl] N-(4-nitrophenyl)carbamothioate

O-[2-(2-methoxyphenyl)ethyl] N-(4-nitrophenyl)carbamothioate (PubChem CID 44560205) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is O-[2-(2-methoxyphenyl)ethyl] N-(4-nitrophenyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(2-methoxyphenyl)ethyl] N-(4-nitrophenyl)carbamothioate
PubChem CID44560205
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC NameO-[2-(2-methoxyphenyl)ethyl] N-(4-nitrophenyl)carbamothioate
SMILESCOc1ccccc1CCOC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O4S/c1-21-15-5-3-2-4-12(15)10-11-22-16(23)17-13-6-8-14(9-7-13)18(19)20/h2-9H,10-11H2,1H3,(H,17,23)
InChIKeyAXTREVCPUAWYPE-UHFFFAOYSA-N
XLogP3.56
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[2-(2-methoxyphenyl)ethyl] N-(4-nitrophenyl)carbamothioate?
The IUPAC name of O-[2-(2-methoxyphenyl)ethyl] N-(4-nitrophenyl)carbamothioate (CID 44560205) is O-[2-(2-methoxyphenyl)ethyl] N-(4-nitrophenyl)carbamothioate.
What is the SMILES notation for O-[2-(2-methoxyphenyl)ethyl] N-(4-nitrophenyl)carbamothioate?
The canonical SMILES for O-[2-(2-methoxyphenyl)ethyl] N-(4-nitrophenyl)carbamothioate is COc1ccccc1CCOC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of O-[2-(2-methoxyphenyl)ethyl] N-(4-nitrophenyl)carbamothioate?
The InChIKey is AXTREVCPUAWYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-21-15-5-3-2-4-12(15)10-11-22-16(23)17-13-6-8-14(9-7-13)18(19)20/h2-9H,10-11H2,1H3,(H,17,23).
What are the key properties of O-[2-(2-methoxyphenyl)ethyl] N-(4-nitrophenyl)carbamothioate?
O-[2-(2-methoxyphenyl)ethyl] N-(4-nitrophenyl)carbamothioate has a molecular weight of 332.38 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(2-methoxyphenyl)ethyl] N-(4-nitrophenyl)carbamothioate is sourced from PubChem (CID 44560205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).