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

C24H34N4O3S — CID 1136754

IUPAC1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)cc12
InChIInChI=1S/C24H34N4O3S/c1-17-5-6-18(2)22-21(17)14-19(23(29)26-22)16-28(8-7-27-9-12-30-13-10-27)24(32)25-15-20-4-3-11-31-20/h5-6,14,20H,3-4,7-13,15-16H2,1-2H3,(H,25,32)(H,26,29)/t20-/m0/s1
InChIKeyMCIZOZSIWPFJGE-FQEVSTJZSA-N
MW458.63 g/mol
LogP2.33
Rot. Bonds7

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

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 1136754) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID1136754
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)cc12
InChIInChI=1S/C24H34N4O3S/c1-17-5-6-18(2)22-21(17)14-19(23(29)26-22)16-28(8-7-27-9-12-30-13-10-27)24(32)25-15-20-4-3-11-31-20/h5-6,14,20H,3-4,7-13,15-16H2,1-2H3,(H,25,32)(H,26,29)/t20-/m0/s1
InChIKeyMCIZOZSIWPFJGE-FQEVSTJZSA-N
XLogP2.33
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 52.33
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-(3-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea
CID 3171793
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]-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-[(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-methylfuran-2-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(oxolan-2-ylmethyl)thiourea
CID 4185589
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
CID 1171823
3-benzyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3169853
1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3449736
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-[(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-(2-morpholin-4-ylethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 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) is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)cc12.
What is the InChIKey of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is MCIZOZSIWPFJGE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-17-5-6-18(2)22-21(17)14-19(23(29)26-22)16-28(8-7-27-9-12-30-13-10-27)24(32)25-15-20-4-3-11-31-20/h5-6,14,20H,3-4,7-13,15-16H2,1-2H3,(H,25,32)(H,26,29)/t20-/m0/s1.
What are the key properties of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 458.63 g/mol, XLogP of 2.33, 7 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-(2-morpholin-4-ylethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1136754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).