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

C22H25N3O2S — CID 3169928

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

3-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)thiourea (PubChem CID 3169928) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)thiourea.

Molecular Properties

• Compound Name: 3-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)thiourea
• PubChem CID: 3169928
• Molecular Formula: C22H25N3O2S
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.17
• IUPAC Name: 3-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)thiourea
• SMILES: Cc1cc(C)c2cc(CN(CCO)C(=S)NCc3ccccc3)c(=O)[nH]c2c1
• InChI: InChI=1S/C22H25N3O2S/c1-15-10-16(2)19-12-18(21(27)24-20(19)11-15)14-25(8-9-26)22(28)23-13-17-6-4-3-5-7-17/h3-7,10-12,26H,8-9,13-14H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: JPMODLUGNYFJAL-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 68.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
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 3-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)thiourea?

The IUPAC name of 3-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)thiourea (CID 3169928) is 3-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)thiourea.

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

The canonical SMILES for 3-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)thiourea is Cc1cc(C)c2cc(CN(CCO)C(=S)NCc3ccccc3)c(=O)[nH]c2c1.

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

The InChIKey is JPMODLUGNYFJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-15-10-16(2)19-12-18(21(27)24-20(19)11-15)14-25(8-9-26)22(28)23-13-17-6-4-3-5-7-17/h3-7,10-12,26H,8-9,13-14H2,1-2H3,(H,23,28)(H,24,27).

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

3-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)thiourea has a molecular weight of 395.53 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 3169928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).