3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea

C24H33N3O2S — CID 1133934

IUPAC3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cc(C)c2cc(CN(C[C@@H]3CCCO3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C24H33N3O2S/c1-16-11-17(2)21-13-18(23(28)26-22(21)12-16)14-27(15-20-9-6-10-29-20)24(30)25-19-7-4-3-5-8-19/h11-13,19-20H,3-10,14-15H2,1-2H3,(H,25,30)(H,26,28)/t20-/m0/s1
InChIKeyVIDYIRKZEZWQLS-FQEVSTJZSA-N
MW427.61 g/mol
LogP4.33
Rot. Bonds5

About 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea

3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 1133934) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID1133934
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cc(C)c2cc(CN(C[C@@H]3CCCO3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C24H33N3O2S/c1-16-11-17(2)21-13-18(23(28)26-22(21)12-16)14-27(15-20-9-6-10-29-20)24(30)25-19-7-4-3-5-8-19/h11-13,19-20H,3-10,14-15H2,1-2H3,(H,25,30)(H,26,28)/t20-/m0/s1
InChIKeyVIDYIRKZEZWQLS-FQEVSTJZSA-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

3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea
CID 3171200
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-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium
CID 7108370
3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169379
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1133807
3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1157151
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141207
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1462490
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 1453893
3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1462485
3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 1138187
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 1138170

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 1133934) is 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea is Cc1cc(C)c2cc(CN(C[C@@H]3CCCO3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is VIDYIRKZEZWQLS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-16-11-17(2)21-13-18(23(28)26-22(21)12-16)14-27(15-20-9-6-10-29-20)24(30)25-19-7-4-3-5-8-19/h11-13,19-20H,3-10,14-15H2,1-2H3,(H,25,30)(H,26,28)/t20-/m0/s1.
What are the key properties of 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-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 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1133934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).