1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea

C23H21ClN4O2S — CID 11719410

IUPAC1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea
SMILESCN(C)CCN1C(=O)c2cccc3cc(NC(=S)Nc4ccc(Cl)cc4)cc(c23)C1=O
InChIInChI=1S/C23H21ClN4O2S/c1-27(2)10-11-28-21(29)18-5-3-4-14-12-17(13-19(20(14)18)22(28)30)26-23(31)25-16-8-6-15(24)7-9-16/h3-9,12-13H,10-11H2,1-2H3,(H2,25,26,31)
InChIKeyWHKGVDGSVQMIFC-UHFFFAOYSA-N
MW452.97 g/mol
LogP4.46
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea

1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea (PubChem CID 11719410) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea
PubChem CID11719410
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC Name1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea
SMILESCN(C)CCN1C(=O)c2cccc3cc(NC(=S)Nc4ccc(Cl)cc4)cc(c23)C1=O
InChIInChI=1S/C23H21ClN4O2S/c1-27(2)10-11-28-21(29)18-5-3-4-14-12-17(13-19(20(14)18)22(28)30)26-23(31)25-16-8-6-15(24)7-9-16/h3-9,12-13H,10-11H2,1-2H3,(H2,25,26,31)
InChIKeyWHKGVDGSVQMIFC-UHFFFAOYSA-N
XLogP4.46
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea (CID 11719410) is 1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea is CN(C)CCN1C(=O)c2cccc3cc(NC(=S)Nc4ccc(Cl)cc4)cc(c23)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea?
The InChIKey is WHKGVDGSVQMIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-27(2)10-11-28-21(29)18-5-3-4-14-12-17(13-19(20(14)18)22(28)30)26-23(31)25-16-8-6-15(24)7-9-16/h3-9,12-13H,10-11H2,1-2H3,(H2,25,26,31).
What are the key properties of 1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea?
1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea has a molecular weight of 452.97 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea is sourced from PubChem (CID 11719410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).