1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea

C19H30N5O2S+ — CID 8659444

About 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea

1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (PubChem CID 8659444) has the molecular formula C19H30N5O2S+ and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.

Molecular Properties

• Compound Name: 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
• PubChem CID: 8659444
• Molecular Formula: C19H30N5O2S+
• Molecular Weight: 392.55 g/mol
• Exact Mass: 392.21
• IUPAC Name: 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
• SMILES: O=C(CN1CCCc2ccccc21)NNC(=S)NCCC[NH+]1CCOCC1
• InChI: InChI=1S/C19H29N5O2S/c25-18(15-24-10-3-6-16-5-1-2-7-17(16)24)21-22-19(27)20-8-4-9-23-11-13-26-14-12-23/h1-2,5,7H,3-4,6,8-15H2,(H,21,25)(H2,20,22,27)/p+1
• InChIKey: UZGKCARUYFPVCK-UHFFFAOYSA-O
• XLogP: -0.76
• TPSA: 70.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.55
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?

The IUPAC name of 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (CID 8659444) is 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.

What is the SMILES notation for 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?

The canonical SMILES for 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is O=C(CN1CCCc2ccccc21)NNC(=S)NCCC[NH+]1CCOCC1.

What is the InChIKey of 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?

The InChIKey is UZGKCARUYFPVCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29N5O2S/c25-18(15-24-10-3-6-16-5-1-2-7-17(16)24)21-22-19(27)20-8-4-9-23-11-13-26-14-12-23/h1-2,5,7H,3-4,6,8-15H2,(H,21,25)(H2,20,22,27)/p+1.

What are the key properties of 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?

1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea has a molecular weight of 392.55 g/mol, XLogP of -0.76, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is sourced from PubChem (CID 8659444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).