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

C28H42N4S — CID 46373283

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

1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (PubChem CID 46373283) has the molecular formula C28H42N4S and a molecular weight of 466.74 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
• PubChem CID: 46373283
• Molecular Formula: C28H42N4S
• Molecular Weight: 466.74 g/mol
• Exact Mass: 466.31
• IUPAC Name: 1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
• SMILES: CCCN1CCCc2cc(CN(CCCN(CC)CC)C(=S)Nc3ccc(C)cc3)ccc21
• InChI: InChI=1S/C28H42N4S/c1-5-17-31-19-8-10-25-21-24(13-16-27(25)31)22-32(20-9-18-30(6-2)7-3)28(33)29-26-14-11-23(4)12-15-26/h11-16,21H,5-10,17-20,22H2,1-4H3,(H,29,33)
• InChIKey: WNPFHXCVGGODPD-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 21.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.74
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?

The IUPAC name of 1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (CID 46373283) is 1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.

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

The canonical SMILES for 1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is CCCN1CCCc2cc(CN(CCCN(CC)CC)C(=S)Nc3ccc(C)cc3)ccc21.

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

The InChIKey is WNPFHXCVGGODPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4S/c1-5-17-31-19-8-10-25-21-24(13-16-27(25)31)22-32(20-9-18-30(6-2)7-3)28(33)29-26-14-11-23(4)12-15-26/h11-16,21H,5-10,17-20,22H2,1-4H3,(H,29,33).

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

1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea has a molecular weight of 466.74 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is sourced from PubChem (CID 46373283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).