1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea

C25H36N4O3S — CID 3171793

IUPAC1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCC3CCCO3)cc12
InChIInChI=1S/C25H36N4O3S/c1-18-6-7-19(2)23-22(18)15-20(24(30)27-23)17-29(9-4-8-28-10-13-31-14-11-28)25(33)26-16-21-5-3-12-32-21/h6-7,15,21H,3-5,8-14,16-17H2,1-2H3,(H,26,33)(H,27,30)
InChIKeyFIOPDOQCSNSZEN-UHFFFAOYSA-N
MW472.66 g/mol
LogP2.72
Rot. Bonds8

About 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3171793) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID3171793
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCC3CCCO3)cc12
InChIInChI=1S/C25H36N4O3S/c1-18-6-7-19(2)23-22(18)15-20(24(30)27-23)17-29(9-4-8-28-10-13-31-14-11-28)25(33)26-16-21-5-3-12-32-21/h6-7,15,21H,3-5,8-14,16-17H2,1-2H3,(H,26,33)(H,27,30)
InChIKeyFIOPDOQCSNSZEN-UHFFFAOYSA-N
XLogP2.72
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1136754
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40611606
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3171833
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(oxolan-2-ylmethyl)thiourea
CID 3171721
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3171782
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3171788
3-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 3194631
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7108460
1-[(5-methylfuran-2-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(oxolan-2-ylmethyl)thiourea
CID 4185589
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3171222
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1133807
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 1136768

Frequently Asked Questions

What is the IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea (CID 3171793) is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea is Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCC3CCCO3)cc12.
What is the InChIKey of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is FIOPDOQCSNSZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-18-6-7-19(2)23-22(18)15-20(24(30)27-23)17-29(9-4-8-28-10-13-31-14-11-28)25(33)26-16-21-5-3-12-32-21/h6-7,15,21H,3-5,8-14,16-17H2,1-2H3,(H,26,33)(H,27,30).
What are the key properties of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea?
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 472.66 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3171793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).