1-cyclopropyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)thiourea

C16H13N3O2S — CID 8729132

IUPAC1-cyclopropyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)thiourea
SMILESO=C1c2cccc3cccc(c23)C(=O)N1NC(=S)NC1CC1
InChIInChI=1S/C16H13N3O2S/c20-14-11-5-1-3-9-4-2-6-12(13(9)11)15(21)19(14)18-16(22)17-10-7-8-10/h1-6,10H,7-8H2,(H2,17,18,22)
InChIKeyUWISOJJVDHEBMU-UHFFFAOYSA-N
MW311.37 g/mol
LogP1.98
Rot. Bonds2

About 1-cyclopropyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)thiourea

1-cyclopropyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)thiourea (PubChem CID 8729132) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-cyclopropyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)thiourea
PubChem CID8729132
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name1-cyclopropyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)thiourea
SMILESO=C1c2cccc3cccc(c23)C(=O)N1NC(=S)NC1CC1
InChIInChI=1S/C16H13N3O2S/c20-14-11-5-1-3-9-4-2-6-12(13(9)11)15(21)19(14)18-16(22)17-10-7-8-10/h1-6,10H,7-8H2,(H2,17,18,22)
InChIKeyUWISOJJVDHEBMU-UHFFFAOYSA-N
XLogP1.98
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclopropyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)thiourea?
The IUPAC name of 1-cyclopropyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)thiourea (CID 8729132) is 1-cyclopropyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)thiourea.
What is the SMILES notation for 1-cyclopropyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)thiourea?
The canonical SMILES for 1-cyclopropyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)thiourea is O=C1c2cccc3cccc(c23)C(=O)N1NC(=S)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)thiourea?
The InChIKey is UWISOJJVDHEBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c20-14-11-5-1-3-9-4-2-6-12(13(9)11)15(21)19(14)18-16(22)17-10-7-8-10/h1-6,10H,7-8H2,(H2,17,18,22).
What are the key properties of 1-cyclopropyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)thiourea?
1-cyclopropyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)thiourea has a molecular weight of 311.37 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)thiourea is sourced from PubChem (CID 8729132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).