3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea

C24H27N3O3S — CID 1374913

IUPAC3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc(NC(=S)N(Cc2cc3cccc(C)c3[nH]c2=O)C[C@@H]2CCCO2)cc1
InChIInChI=1S/C24H27N3O3S/c1-16-5-3-6-17-13-18(23(28)26-22(16)17)14-27(15-21-7-4-12-30-21)24(31)25-19-8-10-20(29-2)11-9-19/h3,5-6,8-11,13,21H,4,7,12,14-15H2,1-2H3,(H,25,31)(H,26,28)/t21-/m0/s1
InChIKeyBKNIUKQDPFOSNT-NRFANRHFSA-N
MW437.57 g/mol
LogP4.22
Rot. Bonds6

About 3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea

3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 1374913) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID1374913
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc(NC(=S)N(Cc2cc3cccc(C)c3[nH]c2=O)C[C@@H]2CCCO2)cc1
InChIInChI=1S/C24H27N3O3S/c1-16-5-3-6-17-13-18(23(28)26-22(16)17)14-27(15-21-7-4-12-30-21)24(31)25-19-8-10-20(29-2)11-9-19/h3,5-6,8-11,13,21H,4,7,12,14-15H2,1-2H3,(H,25,31)(H,26,28)/t21-/m0/s1
InChIKeyBKNIUKQDPFOSNT-NRFANRHFSA-N
XLogP4.22
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.22
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

3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3171182
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137598
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137590
3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1157151
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 3170840
1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1374886
3-(4-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea
CID 3194371
3-(4-methoxyphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3176197
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 1175245
3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1166173
3-butan-2-yl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3184448
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 3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 1374913) is 3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea is COc1ccc(NC(=S)N(Cc2cc3cccc(C)c3[nH]c2=O)C[C@@H]2CCCO2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is BKNIUKQDPFOSNT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-16-5-3-6-17-13-18(23(28)26-22(16)17)14-27(15-21-7-4-12-30-21)24(31)25-19-8-10-20(29-2)11-9-19/h3,5-6,8-11,13,21H,4,7,12,14-15H2,1-2H3,(H,25,31)(H,26,28)/t21-/m0/s1.
What are the key properties of 3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 437.57 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1374913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).