3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C27H36N4O3S — CID 3172541

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3172541) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• PubChem CID: 3172541
• Molecular Formula: C27H36N4O3S
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.25
• IUPAC Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• SMILES: COc1ccc(CCNC(=S)N(CCN(C)C)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1OC
• InChI: InChI=1S/C27H36N4O3S/c1-18-7-8-19(2)25-22(18)16-21(26(32)29-25)17-31(14-13-30(3)4)27(35)28-12-11-20-9-10-23(33-5)24(15-20)34-6/h7-10,15-16H,11-14,17H2,1-6H3,(H,28,35)(H,29,32)
• InChIKey: MVCDTUFZHQQRDK-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 69.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3172541) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is COc1ccc(CCNC(=S)N(CCN(C)C)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1OC.

What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The InChIKey is MVCDTUFZHQQRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-18-7-8-19(2)25-22(18)16-21(26(32)29-25)17-31(14-13-30(3)4)27(35)28-12-11-20-9-10-23(33-5)24(15-20)34-6/h7-10,15-16H,11-14,17H2,1-6H3,(H,28,35)(H,29,32).

What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 496.68 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3172541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).