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

C27H31N3O4S — CID 1146614

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

1-[2-(2-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 1146614) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 1-[2-(2-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[2-(2-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
• PubChem CID: 1146614
• Molecular Formula: C27H31N3O4S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.20
• IUPAC Name: 1-[2-(2-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
• SMILES: Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NC[C@@H]1CCCO1
• InChI: InChI=1S/C27H31N3O4S/c1-18-5-2-3-6-19(18)8-9-30(27(35)28-16-22-7-4-10-32-22)17-21-13-20-14-24-25(34-12-11-33-24)15-23(20)29-26(21)31/h2-3,5-6,13-15,22H,4,7-12,16-17H2,1H3,(H,28,35)(H,29,31)/t22-/m0/s1
• InChIKey: MXZDLGROFUDUKZ-QFIPXVFZSA-N
• XLogP: 3.71
• TPSA: 75.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	3.71
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-[2-(2-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?

The IUPAC name of 1-[2-(2-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 1146614) is 1-[2-(2-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

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

The canonical SMILES for 1-[2-(2-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NC[C@@H]1CCCO1.

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

The InChIKey is MXZDLGROFUDUKZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-18-5-2-3-6-19(18)8-9-30(27(35)28-16-22-7-4-10-32-22)17-21-13-20-14-24-25(34-12-11-33-24)15-23(20)29-26(21)31/h2-3,5-6,13-15,22H,4,7-12,16-17H2,1H3,(H,28,35)(H,29,31)/t22-/m0/s1.

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

1-[2-(2-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 493.63 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1146614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).