1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea

C24H29N3O2S — CID 3169354

IUPAC1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N(Cc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O
InChIInChI=1S/C24H29N3O2S/c1-17-10-11-18(2)22-21(17)14-20(23(28)26-22)16-27(15-19-8-5-4-6-9-19)24(30)25-12-7-13-29-3/h4-6,8-11,14H,7,12-13,15-16H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyCJWGQHDWBCZFRF-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.06
Rot. Bonds8

About 1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea

1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea (PubChem CID 3169354) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
PubChem CID3169354
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N(Cc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O
InChIInChI=1S/C24H29N3O2S/c1-17-10-11-18(2)22-21(17)14-20(23(28)26-22)16-27(15-19-8-5-4-6-9-19)24(30)25-12-7-13-29-3/h4-6,8-11,14H,7,12-13,15-16H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyCJWGQHDWBCZFRF-UHFFFAOYSA-N
XLogP4.06
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea
CID 3171834
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3171782
1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 1140405
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)thiourea
CID 3177020
1-benzyl-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3169358
3-[3-(diethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3171734
1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 3177023
1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
CID 3177077
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40605362
1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 1136806
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-[(4-methylphenyl)methyl]thiourea
CID 3184473
1-benzyl-3-[3-(diethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171069

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea (CID 3169354) is 1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)N(Cc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O.
What is the InChIKey of 1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea?
The InChIKey is CJWGQHDWBCZFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-17-10-11-18(2)22-21(17)14-20(23(28)26-22)16-27(15-19-8-5-4-6-9-19)24(30)25-12-7-13-29-3/h4-6,8-11,14H,7,12-13,15-16H2,1-3H3,(H,25,30)(H,26,28).
What are the key properties of 1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea?
1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea has a molecular weight of 423.58 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 3169354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).