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

C21H30N4O2S — CID 1169341

IUPAC1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NC)cc2c1
InChIInChI=1S/C21H30N4O2S/c1-3-16-5-6-19-17(13-16)14-18(20(26)23-19)15-25(21(28)22-2)8-4-7-24-9-11-27-12-10-24/h5-6,13-14H,3-4,7-12,15H2,1-2H3,(H,22,28)(H,23,26)
InChIKeyFXMUKSJPGWQREB-UHFFFAOYSA-N
MW402.56 g/mol
LogP2.12
Rot. Bonds7

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

1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 1169341) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID1169341
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NC)cc2c1
InChIInChI=1S/C21H30N4O2S/c1-3-16-5-6-19-17(13-16)14-18(20(26)23-19)15-25(21(28)22-2)8-4-7-24-9-11-27-12-10-24/h5-6,13-14H,3-4,7-12,15H2,1-2H3,(H,22,28)(H,23,26)
InChIKeyFXMUKSJPGWQREB-UHFFFAOYSA-N
XLogP2.12
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.12
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

1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 3170320
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-morpholin-4-ylethyl)thiourea
CID 1137331
3-(3-chlorophenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 649139
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 3177139
3-(2-chlorophenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea
CID 3194682
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea
CID 645912
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3172318
methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate
CID 1142021
3-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1374708
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1149811
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-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1137842

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ylpropyl)thiourea (CID 1169341) is 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ylpropyl)thiourea is CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NC)cc2c1.
What is the InChIKey of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is FXMUKSJPGWQREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-3-16-5-6-19-17(13-16)14-18(20(26)23-19)15-25(21(28)22-2)8-4-7-24-9-11-27-12-10-24/h5-6,13-14H,3-4,7-12,15H2,1-2H3,(H,22,28)(H,23,26).
What are the key properties of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ylpropyl)thiourea?
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 402.56 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 1169341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).