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

C26H37N3S — CID 5067611

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

1-butan-2-yl-3-(2-ethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (PubChem CID 5067611) has the molecular formula C26H37N3S and a molecular weight of 423.67 g/mol. Its IUPAC name is 1-butan-2-yl-3-(2-ethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-butan-2-yl-3-(2-ethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
• PubChem CID: 5067611
• Molecular Formula: C26H37N3S
• Molecular Weight: 423.67 g/mol
• Exact Mass: 423.27
• IUPAC Name: 1-butan-2-yl-3-(2-ethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
• SMILES: CCCN1CCCc2cc(CN(C(=S)Nc3ccccc3CC)C(C)CC)ccc21
• InChI: InChI=1S/C26H37N3S/c1-5-16-28-17-10-12-23-18-21(14-15-25(23)28)19-29(20(4)6-2)26(30)27-24-13-9-8-11-22(24)7-3/h8-9,11,13-15,18,20H,5-7,10,12,16-17,19H2,1-4H3,(H,27,30)
• InChIKey: SKEVSQHWDOCOTB-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.67
LogP ≤ 5	6.41
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-(2-ethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?

The IUPAC name of 1-butan-2-yl-3-(2-ethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (CID 5067611) is 1-butan-2-yl-3-(2-ethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.

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

The canonical SMILES for 1-butan-2-yl-3-(2-ethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is CCCN1CCCc2cc(CN(C(=S)Nc3ccccc3CC)C(C)CC)ccc21.

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

The InChIKey is SKEVSQHWDOCOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3S/c1-5-16-28-17-10-12-23-18-21(14-15-25(23)28)19-29(20(4)6-2)26(30)27-24-13-9-8-11-22(24)7-3/h8-9,11,13-15,18,20H,5-7,10,12,16-17,19H2,1-4H3,(H,27,30).

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

1-butan-2-yl-3-(2-ethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea has a molecular weight of 423.67 g/mol, XLogP of 6.41, 8 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-(2-ethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is sourced from PubChem (CID 5067611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).