1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea

C22H32N4O3S — CID 3170320

IUPAC1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(CCO)C(=S)NCCCN3CCOCC3)cc2c1
InChIInChI=1S/C22H32N4O3S/c1-2-17-4-5-20-18(14-17)15-19(21(28)24-20)16-26(8-11-27)22(30)23-6-3-7-25-9-12-29-13-10-25/h4-5,14-15,27H,2-3,6-13,16H2,1H3,(H,23,30)(H,24,28)
InChIKeyXWZYPOGEOWIJME-UHFFFAOYSA-N
MW432.59 g/mol
LogP1.48
Rot. Bonds9

About 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea

1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 3170320) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID3170320
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(CCO)C(=S)NCCCN3CCOCC3)cc2c1
InChIInChI=1S/C22H32N4O3S/c1-2-17-4-5-20-18(14-17)15-19(21(28)24-20)16-26(8-11-27)22(30)23-6-3-7-25-9-12-29-13-10-25/h4-5,14-15,27H,2-3,6-13,16H2,1H3,(H,23,30)(H,24,28)
InChIKeyXWZYPOGEOWIJME-UHFFFAOYSA-N
XLogP1.48
TPSA80.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea with MolForge

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Related Compounds

1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 1169341
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylpropyl)thiourea
CID 3170314
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3171981
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3172318
1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 3170909
1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175829
1-[(4-chlorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3184545
1-[2-(3-methylphenyl)ethyl]-3-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176300
3-(3-chlorophenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 649139
3-butyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3172192
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 3177139
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7108189

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea (CID 3170320) is 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea is CCc1ccc2[nH]c(=O)c(CN(CCO)C(=S)NCCCN3CCOCC3)cc2c1.
What is the InChIKey of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is XWZYPOGEOWIJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-2-17-4-5-20-18(14-17)15-19(21(28)24-20)16-26(8-11-27)22(30)23-6-3-7-25-9-12-29-13-10-25/h4-5,14-15,27H,2-3,6-13,16H2,1H3,(H,23,30)(H,24,28).
What are the key properties of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea?
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 432.59 g/mol, XLogP of 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 3170320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).