3-butyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea

C22H27N3O2S — CID 3171360

About 3-butyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea

3-butyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea (PubChem CID 3171360) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 3-butyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 3-butyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
• PubChem CID: 3171360
• Molecular Formula: C22H27N3O2S
• Molecular Weight: 397.54 g/mol
• Exact Mass: 397.18
• IUPAC Name: 3-butyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
• SMILES: CCCCNC(=S)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
• InChI: InChI=1S/C22H27N3O2S/c1-4-5-10-23-22(28)25(14-19-7-6-11-27-19)13-18-12-17-9-8-15(2)16(3)20(17)24-21(18)26/h6-9,11-12H,4-5,10,13-14H2,1-3H3,(H,23,28)(H,24,26)
• InChIKey: ABBXLOORHQHRNC-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 61.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.54
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 3-butyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea?

The IUPAC name of 3-butyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea (CID 3171360) is 3-butyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea.

What is the SMILES notation for 3-butyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea?

The canonical SMILES for 3-butyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea is CCCCNC(=S)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O.

What is the InChIKey of 3-butyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea?

The InChIKey is ABBXLOORHQHRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-4-5-10-23-22(28)25(14-19-7-6-11-27-19)13-18-12-17-9-8-15(2)16(3)20(17)24-21(18)26/h6-9,11-12H,4-5,10,13-14H2,1-3H3,(H,23,28)(H,24,26).

What are the key properties of 3-butyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea?

3-butyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea has a molecular weight of 397.54 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 3171360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).