3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea

C24H33N3O2S — CID 1169379

IUPAC3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NC3CCCCC3)cc2c1
InChIInChI=1S/C24H33N3O2S/c1-2-17-10-11-22-18(13-17)14-19(23(28)26-22)15-27(16-21-9-6-12-29-21)24(30)25-20-7-4-3-5-8-20/h10-11,13-14,20-21H,2-9,12,15-16H2,1H3,(H,25,30)(H,26,28)/t21-/m1/s1
InChIKeySWULRLBTQVDJFL-OAQYLSRUSA-N
MW427.61 g/mol
LogP4.28
Rot. Bonds6

About 3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea

3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 1169379) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID1169379
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NC3CCCCC3)cc2c1
InChIInChI=1S/C24H33N3O2S/c1-2-17-10-11-22-18(13-17)14-19(23(28)26-22)15-27(16-21-9-6-12-29-21)24(30)25-20-7-4-3-5-8-20/h10-11,13-14,20-21H,2-9,12,15-16H2,1H3,(H,25,30)(H,26,28)/t21-/m1/s1
InChIKeySWULRLBTQVDJFL-OAQYLSRUSA-N
XLogP4.28
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 1138179
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1133667
3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3170371
3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169356
3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1146503
3-(2,4-dimethylphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1141900
3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium
CID 7108211
3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium
CID 7108213
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1169368
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169377
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1133934
1-cyclopentyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1169392

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 1169379) is 3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea is CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NC3CCCCC3)cc2c1.
What is the InChIKey of 3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is SWULRLBTQVDJFL-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-2-17-10-11-22-18(13-17)14-19(23(28)26-22)15-27(16-21-9-6-12-29-21)24(30)25-20-7-4-3-5-8-20/h10-11,13-14,20-21H,2-9,12,15-16H2,1H3,(H,25,30)(H,26,28)/t21-/m1/s1.
What are the key properties of 3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 427.61 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1169379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).