3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C29H30FN3O3S — CID 1134268

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1134268) has the molecular formula C29H30FN3O3S and a molecular weight of 519.64 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• PubChem CID: 1134268
• Molecular Formula: C29H30FN3O3S
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.20
• IUPAC Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• SMILES: COc1ccc(CCNC(=S)N(Cc2ccc(F)cc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1OC
• InChI: InChI=1S/C29H30FN3O3S/c1-19-4-8-22-16-23(28(34)32-25(22)14-19)18-33(17-21-5-9-24(30)10-6-21)29(37)31-13-12-20-7-11-26(35-2)27(15-20)36-3/h4-11,14-16H,12-13,17-18H2,1-3H3,(H,31,37)(H,32,34)
• InChIKey: HUWTZMOPPXZMBD-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 66.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1134268) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is COc1ccc(CCNC(=S)N(Cc2ccc(F)cc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1OC.

What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The InChIKey is HUWTZMOPPXZMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3S/c1-19-4-8-22-16-23(28(34)32-25(22)14-19)18-33(17-21-5-9-24(30)10-6-21)29(37)31-13-12-20-7-11-26(35-2)27(15-20)36-3/h4-11,14-16H,12-13,17-18H2,1-3H3,(H,31,37)(H,32,34).

What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 519.64 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1134268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).