1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C30H33N3O3S — CID 1157171

About 1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1157171) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is 1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• PubChem CID: 1157171
• Molecular Formula: C30H33N3O3S
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.22
• IUPAC Name: 1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• SMILES: COc1ccc(CCNC(=S)N(Cc2ccccc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1OC
• InChI: InChI=1S/C30H33N3O3S/c1-20-14-21(2)25-17-24(29(34)32-26(25)15-20)19-33(18-23-8-6-5-7-9-23)30(37)31-13-12-22-10-11-27(35-3)28(16-22)36-4/h5-11,14-17H,12-13,18-19H2,1-4H3,(H,31,37)(H,32,34)
• InChIKey: HRGANPOVNITCNI-UHFFFAOYSA-N
• XLogP: 5.28
• 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	515.68
LogP ≤ 5	5.28
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 1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The IUPAC name of 1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1157171) is 1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

What is the SMILES notation for 1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The canonical SMILES for 1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is COc1ccc(CCNC(=S)N(Cc2ccccc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1OC.

What is the InChIKey of 1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The InChIKey is HRGANPOVNITCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-20-14-21(2)25-17-24(29(34)32-26(25)15-20)19-33(18-23-8-6-5-7-9-23)30(37)31-13-12-22-10-11-27(35-3)28(16-22)36-4/h5-11,14-17H,12-13,18-19H2,1-4H3,(H,31,37)(H,32,34).

What are the key properties of 1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 515.68 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1157171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).