1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea

C18H25N3O4S — CID 3172277

About 1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea

1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea (PubChem CID 3172277) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

• Compound Name: 1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
• PubChem CID: 3172277
• Molecular Formula: C18H25N3O4S
• Molecular Weight: 379.48 g/mol
• Exact Mass: 379.16
• IUPAC Name: 1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
• SMILES: COCCCNC(=S)N(CCO)Cc1cc2cc(OC)ccc2[nH]c1=O
• InChI: InChI=1S/C18H25N3O4S/c1-24-9-3-6-19-18(26)21(7-8-22)12-14-10-13-11-15(25-2)4-5-16(13)20-17(14)23/h4-5,10-11,22H,3,6-9,12H2,1-2H3,(H,19,26)(H,20,23)
• InChIKey: MLBWFSJUMVWGOC-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 86.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.48
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea?

The IUPAC name of 1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea (CID 3172277) is 1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea.

What is the SMILES notation for 1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea?

The canonical SMILES for 1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)N(CCO)Cc1cc2cc(OC)ccc2[nH]c1=O.

What is the InChIKey of 1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea?

The InChIKey is MLBWFSJUMVWGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-24-9-3-6-19-18(26)21(7-8-22)12-14-10-13-11-15(25-2)4-5-16(13)20-17(14)23/h4-5,10-11,22H,3,6-9,12H2,1-2H3,(H,19,26)(H,20,23).

What are the key properties of 1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea?

1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea has a molecular weight of 379.48 g/mol, XLogP of 1.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 3172277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).