O-(2,3-dimethylquinoxalin-6-yl) N-phenyl-N-prop-2-enylcarbamothioate

C20H19N3OS — CID 3252911

IUPACO-(2,3-dimethylquinoxalin-6-yl) N-phenyl-N-prop-2-enylcarbamothioate
SMILESC=CCN(C(=S)Oc1ccc2nc(C)c(C)nc2c1)c1ccccc1
InChIInChI=1S/C20H19N3OS/c1-4-12-23(16-8-6-5-7-9-16)20(25)24-17-10-11-18-19(13-17)22-15(3)14(2)21-18/h4-11,13H,1,12H2,2-3H3
InChIKeyGXJTYQAPMFNBRN-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.60
Rot. Bonds4

About O-(2,3-dimethylquinoxalin-6-yl) N-phenyl-N-prop-2-enylcarbamothioate

O-(2,3-dimethylquinoxalin-6-yl) N-phenyl-N-prop-2-enylcarbamothioate (PubChem CID 3252911) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is O-(2,3-dimethylquinoxalin-6-yl) N-phenyl-N-prop-2-enylcarbamothioate.

Molecular Properties

Compound NameO-(2,3-dimethylquinoxalin-6-yl) N-phenyl-N-prop-2-enylcarbamothioate
PubChem CID3252911
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC NameO-(2,3-dimethylquinoxalin-6-yl) N-phenyl-N-prop-2-enylcarbamothioate
SMILESC=CCN(C(=S)Oc1ccc2nc(C)c(C)nc2c1)c1ccccc1
InChIInChI=1S/C20H19N3OS/c1-4-12-23(16-8-6-5-7-9-16)20(25)24-17-10-11-18-19(13-17)22-15(3)14(2)21-18/h4-11,13H,1,12H2,2-3H3
InChIKeyGXJTYQAPMFNBRN-UHFFFAOYSA-N
XLogP4.60
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(2,3-dimethylquinoxalin-6-yl) N-phenyl-N-prop-2-enylcarbamothioate?
The IUPAC name of O-(2,3-dimethylquinoxalin-6-yl) N-phenyl-N-prop-2-enylcarbamothioate (CID 3252911) is O-(2,3-dimethylquinoxalin-6-yl) N-phenyl-N-prop-2-enylcarbamothioate.
What is the SMILES notation for O-(2,3-dimethylquinoxalin-6-yl) N-phenyl-N-prop-2-enylcarbamothioate?
The canonical SMILES for O-(2,3-dimethylquinoxalin-6-yl) N-phenyl-N-prop-2-enylcarbamothioate is C=CCN(C(=S)Oc1ccc2nc(C)c(C)nc2c1)c1ccccc1.
What is the InChIKey of O-(2,3-dimethylquinoxalin-6-yl) N-phenyl-N-prop-2-enylcarbamothioate?
The InChIKey is GXJTYQAPMFNBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-4-12-23(16-8-6-5-7-9-16)20(25)24-17-10-11-18-19(13-17)22-15(3)14(2)21-18/h4-11,13H,1,12H2,2-3H3.
What are the key properties of O-(2,3-dimethylquinoxalin-6-yl) N-phenyl-N-prop-2-enylcarbamothioate?
O-(2,3-dimethylquinoxalin-6-yl) N-phenyl-N-prop-2-enylcarbamothioate has a molecular weight of 349.46 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,3-dimethylquinoxalin-6-yl) N-phenyl-N-prop-2-enylcarbamothioate is sourced from PubChem (CID 3252911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).