3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

C28H34N4O4S — CID 1146454

About 3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (PubChem CID 1146454) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
• PubChem CID: 1146454
• Molecular Formula: C28H34N4O4S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.23
• IUPAC Name: 3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
• SMILES: Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c(C)c1
• InChI: InChI=1S/C28H34N4O4S/c1-19-4-5-23(20(2)14-19)30-28(37)32(7-3-6-31-8-10-34-11-9-31)18-22-15-21-16-25-26(36-13-12-35-25)17-24(21)29-27(22)33/h4-5,14-17H,3,6-13,18H2,1-2H3,(H,29,33)(H,30,37)
• InChIKey: ZVFRPCCXDFZWRU-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 79.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?

The IUPAC name of 3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (CID 1146454) is 3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea.

What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?

The canonical SMILES for 3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c(C)c1.

What is the InChIKey of 3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?

The InChIKey is ZVFRPCCXDFZWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-19-4-5-23(20(2)14-19)30-28(37)32(7-3-6-31-8-10-34-11-9-31)18-22-15-21-16-25-26(36-13-12-35-25)17-24(21)29-27(22)33/h4-5,14-17H,3,6-13,18H2,1-2H3,(H,29,33)(H,30,37).

What are the key properties of 3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?

3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea has a molecular weight of 522.67 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is sourced from PubChem (CID 1146454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).