1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea

C25H30N4O2S — CID 3169728

IUPAC1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1
InChIInChI=1S/C25H30N4O2S/c1-18-4-7-22(8-5-18)26-25(32)29(10-9-28-11-13-31-14-12-28)17-21-16-20-6-3-19(2)15-23(20)27-24(21)30/h3-8,15-16H,9-14,17H2,1-2H3,(H,26,32)(H,27,30)
InChIKeyMJMOJOIDQMSYSR-UHFFFAOYSA-N
MW450.61 g/mol
LogP3.68
Rot. Bonds6

About 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea

1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 3169728) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID3169728
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1
InChIInChI=1S/C25H30N4O2S/c1-18-4-7-22(8-5-18)26-25(32)29(10-9-28-11-13-31-14-12-28)17-21-16-20-6-3-19(2)15-23(20)27-24(21)30/h3-8,15-16H,9-14,17H2,1-2H3,(H,26,32)(H,27,30)
InChIKeyMJMOJOIDQMSYSR-UHFFFAOYSA-N
XLogP3.68
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3169729
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1137556
3-(4-ethoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1140425
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1141876
methyl 2-[[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate
CID 1142009
1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea
CID 1146419
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1134453
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-phenylthiourea
CID 1133726
3-(2-ethylphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1149471
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1137327
methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate
CID 1142007
3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146449

Frequently Asked Questions

What is the IUPAC name of 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea (CID 3169728) is 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea is Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1.
What is the InChIKey of 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is MJMOJOIDQMSYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-18-4-7-22(8-5-18)26-25(32)29(10-9-28-11-13-31-14-12-28)17-21-16-20-6-3-19(2)15-23(20)27-24(21)30/h3-8,15-16H,9-14,17H2,1-2H3,(H,26,32)(H,27,30).
What are the key properties of 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 450.61 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 3169728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).