1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[2-methylsulfanyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]phenyl]urea

C30H33N5O3S — CID 155586249

About 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[2-methylsulfanyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]phenyl]urea

1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[2-methylsulfanyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]phenyl]urea (PubChem CID 155586249) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[2-methylsulfanyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[2-methylsulfanyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]phenyl]urea
• PubChem CID: 155586249
• Molecular Formula: C30H33N5O3S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.23
• IUPAC Name: 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[2-methylsulfanyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]phenyl]urea
• SMILES: CSc1cc(Oc2cccc3c2CCC(=O)N3)ccc1NC(=O)NC(/C=C(\N)C(C)(C)C)=N/c1ccccc1
• InChI: InChI=1S/C30H33N5O3S/c1-30(2,3)26(31)18-27(32-19-9-6-5-7-10-19)35-29(37)34-23-15-13-20(17-25(23)39-4)38-24-12-8-11-22-21(24)14-16-28(36)33-22/h5-13,15,17-18H,14,16,31H2,1-4H3,(H,33,36)(H2,32,34,35,37)/b26-18-
• InChIKey: JFWJGUPYLHGDML-ITYLOYPMSA-N
• XLogP: 6.83
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[2-methylsulfanyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]phenyl]urea?

The IUPAC name of 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[2-methylsulfanyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]phenyl]urea (CID 155586249) is 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[2-methylsulfanyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]phenyl]urea.

What is the SMILES notation for 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[2-methylsulfanyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]phenyl]urea?

The canonical SMILES for 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[2-methylsulfanyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]phenyl]urea is CSc1cc(Oc2cccc3c2CCC(=O)N3)ccc1NC(=O)NC(/C=C(\N)C(C)(C)C)=N/c1ccccc1.

What is the InChIKey of 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[2-methylsulfanyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]phenyl]urea?

The InChIKey is JFWJGUPYLHGDML-ITYLOYPMSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-30(2,3)26(31)18-27(32-19-9-6-5-7-10-19)35-29(37)34-23-15-13-20(17-25(23)39-4)38-24-12-8-11-22-21(24)14-16-28(36)33-22/h5-13,15,17-18H,14,16,31H2,1-4H3,(H,33,36)(H2,32,34,35,37)/b26-18-.

What are the key properties of 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[2-methylsulfanyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]phenyl]urea?

1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[2-methylsulfanyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]phenyl]urea has a molecular weight of 543.69 g/mol, XLogP of 6.83, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[2-methylsulfanyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]phenyl]urea is sourced from PubChem (CID 155586249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).