1-butan-2-yl-3-(3,5-dimethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea

C26H37N3S — CID 5067608

About 1-butan-2-yl-3-(3,5-dimethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea

1-butan-2-yl-3-(3,5-dimethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (PubChem CID 5067608) has the molecular formula C26H37N3S and a molecular weight of 423.67 g/mol. Its IUPAC name is 1-butan-2-yl-3-(3,5-dimethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-butan-2-yl-3-(3,5-dimethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
• PubChem CID: 5067608
• Molecular Formula: C26H37N3S
• Molecular Weight: 423.67 g/mol
• Exact Mass: 423.27
• IUPAC Name: 1-butan-2-yl-3-(3,5-dimethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
• SMILES: CCCN1CCCc2cc(CN(C(=S)Nc3cc(C)cc(C)c3)C(C)CC)ccc21
• InChI: InChI=1S/C26H37N3S/c1-6-12-28-13-8-9-23-17-22(10-11-25(23)28)18-29(21(5)7-2)26(30)27-24-15-19(3)14-20(4)16-24/h10-11,14-17,21H,6-9,12-13,18H2,1-5H3,(H,27,30)
• InChIKey: IVUWOAVFIKBKCR-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.67
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(3,5-dimethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?

The IUPAC name of 1-butan-2-yl-3-(3,5-dimethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (CID 5067608) is 1-butan-2-yl-3-(3,5-dimethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.

What is the SMILES notation for 1-butan-2-yl-3-(3,5-dimethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?

The canonical SMILES for 1-butan-2-yl-3-(3,5-dimethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is CCCN1CCCc2cc(CN(C(=S)Nc3cc(C)cc(C)c3)C(C)CC)ccc21.

What is the InChIKey of 1-butan-2-yl-3-(3,5-dimethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?

The InChIKey is IVUWOAVFIKBKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3S/c1-6-12-28-13-8-9-23-17-22(10-11-25(23)28)18-29(21(5)7-2)26(30)27-24-15-19(3)14-20(4)16-24/h10-11,14-17,21H,6-9,12-13,18H2,1-5H3,(H,27,30).

What are the key properties of 1-butan-2-yl-3-(3,5-dimethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?

1-butan-2-yl-3-(3,5-dimethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea has a molecular weight of 423.67 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-3-(3,5-dimethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is sourced from PubChem (CID 5067608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).