1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,3-dimethylphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea

C28H36N4OS — CID 1434865

About 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,3-dimethylphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,3-dimethylphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea (PubChem CID 1434865) has the molecular formula C28H36N4OS and a molecular weight of 476.69 g/mol. Its IUPAC name is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,3-dimethylphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,3-dimethylphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
• PubChem CID: 1434865
• Molecular Formula: C28H36N4OS
• Molecular Weight: 476.69 g/mol
• Exact Mass: 476.26
• IUPAC Name: 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,3-dimethylphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
• SMILES: CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(C)c1C
• InChI: InChI=1S/C28H36N4OS/c1-6-31-14-8-10-24(31)17-32(28(34)29-25-11-7-9-18(2)20(25)4)16-23-15-22-13-12-19(3)21(5)26(22)30-27(23)33/h7,9,11-13,15,24H,6,8,10,14,16-17H2,1-5H3,(H,29,34)(H,30,33)/t24-/m0/s1
• InChIKey: XGKRZNRYNRNBKB-DEOSSOPVSA-N
• XLogP: 5.45
• TPSA: 51.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.69
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,3-dimethylphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea?

The IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,3-dimethylphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea (CID 1434865) is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,3-dimethylphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea.

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

The canonical SMILES for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,3-dimethylphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea is CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(C)c1C.

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

The InChIKey is XGKRZNRYNRNBKB-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H36N4OS/c1-6-31-14-8-10-24(31)17-32(28(34)29-25-11-7-9-18(2)20(25)4)16-23-15-22-13-12-19(3)21(5)26(22)30-27(23)33/h7,9,11-13,15,24H,6,8,10,14,16-17H2,1-5H3,(H,29,34)(H,30,33)/t24-/m0/s1.

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

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,3-dimethylphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea has a molecular weight of 476.69 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,3-dimethylphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea is sourced from PubChem (CID 1434865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).