3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C25H25N3O3S — CID 1140986

About 3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1140986) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• PubChem CID: 1140986
• Molecular Formula: C25H25N3O3S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.16
• IUPAC Name: 3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• SMILES: COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=S)NCc2ccco2)cc1
• InChI: InChI=1S/C25H25N3O3S/c1-17-5-10-23-19(12-17)13-20(24(29)27-23)16-28(15-18-6-8-21(30-2)9-7-18)25(32)26-14-22-4-3-11-31-22/h3-13H,14-16H2,1-2H3,(H,26,32)(H,27,29)
• InChIKey: MBPLQWYSFMEZOV-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_urea_N(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The IUPAC name of 3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1140986) is 3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

What is the SMILES notation for 3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The canonical SMILES for 3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=S)NCc2ccco2)cc1.

What is the InChIKey of 3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The InChIKey is MBPLQWYSFMEZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-17-5-10-23-19(12-17)13-20(24(29)27-23)16-28(15-18-6-8-21(30-2)9-7-18)25(32)26-14-22-4-3-11-31-22/h3-13H,14-16H2,1-2H3,(H,26,32)(H,27,29).

What are the key properties of 3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 447.56 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1140986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).