O-(1,3-dioxo-2-phenylmethoxybenzo[de]isoquinolin-5-yl) N,N-dimethylcarbamothioate

C22H18N2O4S — CID 22624060

IUPACO-(1,3-dioxo-2-phenylmethoxybenzo[de]isoquinolin-5-yl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1cc2c3c(cccc3c1)C(=O)N(OCc1ccccc1)C2=O
InChIInChI=1S/C22H18N2O4S/c1-23(2)22(29)28-16-11-15-9-6-10-17-19(15)18(12-16)21(26)24(20(17)25)27-13-14-7-4-3-5-8-14/h3-12H,13H2,1-2H3
InChIKeyORAQFQGEIBFOCW-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.79
Rot. Bonds4

About O-(1,3-dioxo-2-phenylmethoxybenzo[de]isoquinolin-5-yl) N,N-dimethylcarbamothioate

O-(1,3-dioxo-2-phenylmethoxybenzo[de]isoquinolin-5-yl) N,N-dimethylcarbamothioate (PubChem CID 22624060) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is O-(1,3-dioxo-2-phenylmethoxybenzo[de]isoquinolin-5-yl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-(1,3-dioxo-2-phenylmethoxybenzo[de]isoquinolin-5-yl) N,N-dimethylcarbamothioate
PubChem CID22624060
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC NameO-(1,3-dioxo-2-phenylmethoxybenzo[de]isoquinolin-5-yl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1cc2c3c(cccc3c1)C(=O)N(OCc1ccccc1)C2=O
InChIInChI=1S/C22H18N2O4S/c1-23(2)22(29)28-16-11-15-9-6-10-17-19(15)18(12-16)21(26)24(20(17)25)27-13-14-7-4-3-5-8-14/h3-12H,13H2,1-2H3
InChIKeyORAQFQGEIBFOCW-UHFFFAOYSA-N
XLogP3.79
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(1,3-dioxo-2-phenylmethoxybenzo[de]isoquinolin-5-yl) N,N-dimethylcarbamothioate?
The IUPAC name of O-(1,3-dioxo-2-phenylmethoxybenzo[de]isoquinolin-5-yl) N,N-dimethylcarbamothioate (CID 22624060) is O-(1,3-dioxo-2-phenylmethoxybenzo[de]isoquinolin-5-yl) N,N-dimethylcarbamothioate.
What is the SMILES notation for O-(1,3-dioxo-2-phenylmethoxybenzo[de]isoquinolin-5-yl) N,N-dimethylcarbamothioate?
The canonical SMILES for O-(1,3-dioxo-2-phenylmethoxybenzo[de]isoquinolin-5-yl) N,N-dimethylcarbamothioate is CN(C)C(=S)Oc1cc2c3c(cccc3c1)C(=O)N(OCc1ccccc1)C2=O.
What is the InChIKey of O-(1,3-dioxo-2-phenylmethoxybenzo[de]isoquinolin-5-yl) N,N-dimethylcarbamothioate?
The InChIKey is ORAQFQGEIBFOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-23(2)22(29)28-16-11-15-9-6-10-17-19(15)18(12-16)21(26)24(20(17)25)27-13-14-7-4-3-5-8-14/h3-12H,13H2,1-2H3.
What are the key properties of O-(1,3-dioxo-2-phenylmethoxybenzo[de]isoquinolin-5-yl) N,N-dimethylcarbamothioate?
O-(1,3-dioxo-2-phenylmethoxybenzo[de]isoquinolin-5-yl) N,N-dimethylcarbamothioate has a molecular weight of 406.46 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1,3-dioxo-2-phenylmethoxybenzo[de]isoquinolin-5-yl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 22624060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).