S-[2-[(E)-methoxyiminomethyl]phenyl] N,N-dimethylcarbamothioate

C11H14N2O2S — CID 88689050

IUPACS-[2-[(E)-methoxyiminomethyl]phenyl] N,N-dimethylcarbamothioate
SMILESCO/N=C/c1ccccc1SC(=O)N(C)C
InChIInChI=1S/C11H14N2O2S/c1-13(2)11(14)16-10-7-5-4-6-9(10)8-12-15-3/h4-8H,1-3H3/b12-8+
InChIKeyCTUXCGULBASSSS-XYOKQWHBSA-N
MW238.31 g/mol
LogP2.44
Rot. Bonds3

About S-[2-[(E)-methoxyiminomethyl]phenyl] N,N-dimethylcarbamothioate

S-[2-[(E)-methoxyiminomethyl]phenyl] N,N-dimethylcarbamothioate (PubChem CID 88689050) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is S-[2-[(E)-methoxyiminomethyl]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[2-[(E)-methoxyiminomethyl]phenyl] N,N-dimethylcarbamothioate
PubChem CID88689050
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC NameS-[2-[(E)-methoxyiminomethyl]phenyl] N,N-dimethylcarbamothioate
SMILESCO/N=C/c1ccccc1SC(=O)N(C)C
InChIInChI=1S/C11H14N2O2S/c1-13(2)11(14)16-10-7-5-4-6-9(10)8-12-15-3/h4-8H,1-3H3/b12-8+
InChIKeyCTUXCGULBASSSS-XYOKQWHBSA-N
XLogP2.44
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(E)-methoxyiminomethyl]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[2-[(E)-methoxyiminomethyl]phenyl] N,N-dimethylcarbamothioate (CID 88689050) is S-[2-[(E)-methoxyiminomethyl]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[2-[(E)-methoxyiminomethyl]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[2-[(E)-methoxyiminomethyl]phenyl] N,N-dimethylcarbamothioate is CO/N=C/c1ccccc1SC(=O)N(C)C.
What is the InChIKey of S-[2-[(E)-methoxyiminomethyl]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is CTUXCGULBASSSS-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-13(2)11(14)16-10-7-5-4-6-9(10)8-12-15-3/h4-8H,1-3H3/b12-8+.
What are the key properties of S-[2-[(E)-methoxyiminomethyl]phenyl] N,N-dimethylcarbamothioate?
S-[2-[(E)-methoxyiminomethyl]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 238.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(E)-methoxyiminomethyl]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 88689050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).