1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)thiourea

C23H29N3O3S — CID 3177020

IUPAC1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)thiourea
SMILESCCOCCCNC(=S)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O
InChIInChI=1S/C23H29N3O3S/c1-4-28-11-6-10-24-23(30)26(15-19-7-5-12-29-19)14-18-13-20-16(2)8-9-17(3)21(20)25-22(18)27/h5,7-9,12-13H,4,6,10-11,14-15H2,1-3H3,(H,24,30)(H,25,27)
InChIKeyXBZPYQFRIMWZAC-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.04
Rot. Bonds9

About 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)thiourea

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)thiourea (PubChem CID 3177020) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)thiourea
PubChem CID3177020
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)thiourea
SMILESCCOCCCNC(=S)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O
InChIInChI=1S/C23H29N3O3S/c1-4-28-11-6-10-24-23(30)26(15-19-7-5-12-29-19)14-18-13-20-16(2)8-9-17(3)21(20)25-22(18)27/h5,7-9,12-13H,4,6,10-11,14-15H2,1-3H3,(H,24,30)(H,25,27)
InChIKeyXBZPYQFRIMWZAC-UHFFFAOYSA-N
XLogP4.04
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.04
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'}

Analyze 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(oxolan-2-ylmethyl)thiourea
CID 3171721
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-(4-fluorophenyl)-1-(furan-2-ylmethyl)thiourea
CID 1136688
3-butyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 3171360
1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 3177023
1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3169354
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3171732
3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 3171420
1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3169181
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea
CID 3171834
3-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)carbamothioyl]amino]propyl-dimethylazanium
CID 7108454
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-[(4-methylphenyl)methyl]thiourea
CID 3184473

Frequently Asked Questions

What is the IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)thiourea (CID 3177020) is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)thiourea is CCOCCCNC(=S)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O.
What is the InChIKey of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)thiourea?
The InChIKey is XBZPYQFRIMWZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-4-28-11-6-10-24-23(30)26(15-19-7-5-12-29-19)14-18-13-20-16(2)8-9-17(3)21(20)25-22(18)27/h5,7-9,12-13H,4,6,10-11,14-15H2,1-3H3,(H,24,30)(H,25,27).
What are the key properties of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)thiourea?
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)thiourea has a molecular weight of 427.57 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 3177020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).