1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea

C22H32N4O3S — CID 3171923

IUPAC1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C22H32N4O3S/c1-16-12-18-14-19(21(27)24-20(18)13-17(16)2)15-26(22(30)23-4-9-28-3)6-5-25-7-10-29-11-8-25/h12-14H,4-11,15H2,1-3H3,(H,23,30)(H,24,27)
InChIKeyHSDYWALZNJZZQU-UHFFFAOYSA-N
MW432.59 g/mol
LogP1.80
Rot. Bonds8

About 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea

1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 3171923) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID3171923
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C22H32N4O3S/c1-16-12-18-14-19(21(27)24-20(18)13-17(16)2)15-26(22(30)23-4-9-28-3)6-5-25-7-10-29-11-8-25/h12-14H,4-11,15H2,1-3H3,(H,23,30)(H,24,27)
InChIKeyHSDYWALZNJZZQU-UHFFFAOYSA-N
XLogP1.80
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-morpholin-4-ylethyl)thiourea
CID 1136947
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-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3171481
3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1136959
1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1174913
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1141876
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3171782
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
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-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea
CID 3171900

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea (CID 3171923) is 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea is COCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O.
What is the InChIKey of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is HSDYWALZNJZZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-16-12-18-14-19(21(27)24-20(18)13-17(16)2)15-26(22(30)23-4-9-28-3)6-5-25-7-10-29-11-8-25/h12-14H,4-11,15H2,1-3H3,(H,23,30)(H,24,27).
What are the key properties of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea?
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 432.59 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 3171923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).