1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea

C26H25N3O3S2 — CID 1146582

About 1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea

1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 1146582) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea
• PubChem CID: 1146582
• Molecular Formula: C26H25N3O3S2
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.13
• IUPAC Name: 1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea
• SMILES: O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)C(=S)NCCc1ccccc1)OCCO3
• InChI: InChI=1S/C26H25N3O3S2/c30-25-20(13-19-14-23-24(15-22(19)28-25)32-11-10-31-23)16-29(17-21-7-4-12-34-21)26(33)27-9-8-18-5-2-1-3-6-18/h1-7,12-15H,8-11,16-17H2,(H,27,33)(H,28,30)
• InChIKey: CUYXDQOQXGJVTB-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 66.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea (CID 1146582) is 1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea.

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

The canonical SMILES for 1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea is O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)C(=S)NCCc1ccccc1)OCCO3.

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

The InChIKey is CUYXDQOQXGJVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c30-25-20(13-19-14-23-24(15-22(19)28-25)32-11-10-31-23)16-29(17-21-7-4-12-34-21)26(33)27-9-8-18-5-2-1-3-6-18/h1-7,12-15H,8-11,16-17H2,(H,27,33)(H,28,30).

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

1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 491.64 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 1146582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).