1-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C24H33N3O2S — CID 1175214

IUPAC1-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc2cc(CN(C(=S)NC[C@H]3CCCO3)C3CCCCC3)c(=O)[nH]c2c1C
InChIInChI=1S/C24H33N3O2S/c1-16-10-11-18-13-19(23(28)26-22(18)17(16)2)15-27(20-7-4-3-5-8-20)24(30)25-14-21-9-6-12-29-21/h10-11,13,20-21H,3-9,12,14-15H2,1-2H3,(H,25,30)(H,26,28)/t21-/m1/s1
InChIKeyVIUCSUUVFFHIJL-OAQYLSRUSA-N
MW427.61 g/mol
LogP4.33
Rot. Bonds5

About 1-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 1175214) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is 1-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID1175214
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name1-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc2cc(CN(C(=S)NC[C@H]3CCCO3)C3CCCCC3)c(=O)[nH]c2c1C
InChIInChI=1S/C24H33N3O2S/c1-16-10-11-18-13-19(23(28)26-22(18)17(16)2)15-27(20-7-4-3-5-8-20)24(30)25-14-21-9-6-12-29-21/h10-11,13,20-21H,3-9,12,14-15H2,1-2H3,(H,25,30)(H,26,28)/t21-/m1/s1
InChIKeyVIUCSUUVFFHIJL-OAQYLSRUSA-N
XLogP4.33
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.33
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

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1134307
1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
CID 862452
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1175255
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 1175194
1-cyclopentyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169391
1-cyclopentyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1169392
1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3171167
1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1146412
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108346
1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3171164
N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 857193
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 1175245

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 1175214) is 1-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is Cc1ccc2cc(CN(C(=S)NC[C@H]3CCCO3)C3CCCCC3)c(=O)[nH]c2c1C.
What is the InChIKey of 1-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is VIUCSUUVFFHIJL-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-16-10-11-18-13-19(23(28)26-22(18)17(16)2)15-27(20-7-4-3-5-8-20)24(30)25-14-21-9-6-12-29-21/h10-11,13,20-21H,3-9,12,14-15H2,1-2H3,(H,25,30)(H,26,28)/t21-/m1/s1.
What are the key properties of 1-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 427.61 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1175214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).