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

C29H36N4O4S — CID 3176300

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

1-[2-(3-methylphenyl)ethyl]-3-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (PubChem CID 3176300) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)ethyl]-3-(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: 1-[2-(3-methylphenyl)ethyl]-3-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
• PubChem CID: 3176300
• Molecular Formula: C29H36N4O4S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.25
• IUPAC Name: 1-[2-(3-methylphenyl)ethyl]-3-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
• SMILES: Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=S)NCCCN2CCOCC2)c1
• InChI: InChI=1S/C29H36N4O4S/c1-21-4-2-5-22(16-21)6-9-33(29(38)30-7-3-8-32-10-12-35-13-11-32)20-24-17-23-18-26-27(37-15-14-36-26)19-25(23)31-28(24)34/h2,4-5,16-19H,3,6-15,20H2,1H3,(H,30,38)(H,31,34)
• InChIKey: AXTNHDHTPKLQDC-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 79.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenyl)ethyl]-3-(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 1-[2-(3-methylphenyl)ethyl]-3-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (CID 3176300) is 1-[2-(3-methylphenyl)ethyl]-3-(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 1-[2-(3-methylphenyl)ethyl]-3-(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 1-[2-(3-methylphenyl)ethyl]-3-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=S)NCCCN2CCOCC2)c1.

What is the InChIKey of 1-[2-(3-methylphenyl)ethyl]-3-(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 AXTNHDHTPKLQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-21-4-2-5-22(16-21)6-9-33(29(38)30-7-3-8-32-10-12-35-13-11-32)20-24-17-23-18-26-27(37-15-14-36-26)19-25(23)31-28(24)34/h2,4-5,16-19H,3,6-15,20H2,1H3,(H,30,38)(H,31,34).

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

1-[2-(3-methylphenyl)ethyl]-3-(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 536.70 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-methylphenyl)ethyl]-3-(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 3176300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).