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

C21H29N3O3S — CID 7108346

IUPAC1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOCCNC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@H]1CCCO1
InChIInChI=1S/C21H29N3O3S/c1-14-6-7-16-11-17(20(25)23-19(16)15(14)2)12-24(13-18-5-4-9-27-18)21(28)22-8-10-26-3/h6-7,11,18H,4-5,8-10,12-13H2,1-3H3,(H,22,28)(H,23,25)/t18-/m1/s1
InChIKeySTXLEPHFJYHQGR-GOSISDBHSA-N
MW403.55 g/mol
LogP2.65
Rot. Bonds7

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

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 7108346) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID7108346
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOCCNC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@H]1CCCO1
InChIInChI=1S/C21H29N3O3S/c1-14-6-7-16-11-17(20(25)23-19(16)15(14)2)12-24(13-18-5-4-9-27-18)21(28)22-8-10-26-3/h6-7,11,18H,4-5,8-10,12-13H2,1-3H3,(H,22,28)(H,23,25)/t18-/m1/s1
InChIKeySTXLEPHFJYHQGR-GOSISDBHSA-N
XLogP2.65
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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]-1-(oxolan-2-ylmethyl)-3-(2-phenylethyl)thiourea
CID 3171154
3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7108635
3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108638
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 1175245
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]-3-(2-ethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1149513
1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
CID 3172519
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-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1175214
N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 3193958
3-[3-(diethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 5160213

Frequently Asked Questions

What is the IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 7108346) is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea is COCCNC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@H]1CCCO1.
What is the InChIKey of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is STXLEPHFJYHQGR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-14-6-7-16-11-17(20(25)23-19(16)15(14)2)12-24(13-18-5-4-9-27-18)21(28)22-8-10-26-3/h6-7,11,18H,4-5,8-10,12-13H2,1-3H3,(H,22,28)(H,23,25)/t18-/m1/s1.
What are the key properties of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 403.55 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 7108346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).