1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea

C24H22ClN3O2S — CID 1174884

About 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea

1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 1174884) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
• PubChem CID: 1174884
• Molecular Formula: C24H22ClN3O2S
• Molecular Weight: 451.98 g/mol
• Exact Mass: 451.11
• IUPAC Name: 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
• SMILES: Cc1cc2cc(CN(Cc3ccccc3)C(=S)NCc3ccco3)c(=O)[nH]c2cc1Cl
• InChI: InChI=1S/C24H22ClN3O2S/c1-16-10-18-11-19(23(29)27-22(18)12-21(16)25)15-28(14-17-6-3-2-4-7-17)24(31)26-13-20-8-5-9-30-20/h2-12H,13-15H2,1H3,(H,26,31)(H,27,29)
• InChIKey: WWADGPUONAVJQF-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 61.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.98
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea?

The IUPAC name of 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea (CID 1174884) is 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea.

What is the SMILES notation for 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea?

The canonical SMILES for 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea is Cc1cc2cc(CN(Cc3ccccc3)C(=S)NCc3ccco3)c(=O)[nH]c2cc1Cl.

What is the InChIKey of 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea?

The InChIKey is WWADGPUONAVJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-16-10-18-11-19(23(29)27-22(18)12-21(16)25)15-28(14-17-6-3-2-4-7-17)24(31)26-13-20-8-5-9-30-20/h2-12H,13-15H2,1H3,(H,26,31)(H,27,29).

What are the key properties of 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea?

1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 451.98 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 1174884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).