1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C21H25N3O3S — CID 3169181

IUPAC1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCOCCCNC(=S)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C21H25N3O3S/c1-15-6-7-19-16(11-15)12-17(20(25)23-19)13-24(14-18-5-3-10-27-18)21(28)22-8-4-9-26-2/h3,5-7,10-12H,4,8-9,13-14H2,1-2H3,(H,22,28)(H,23,25)
InChIKeyFWUZSCHGJRXEQT-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.34
Rot. Bonds8

About 1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3169181) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID3169181
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCOCCCNC(=S)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C21H25N3O3S/c1-15-6-7-19-16(11-15)12-17(20(25)23-19)13-24(14-18-5-3-10-27-18)21(28)22-8-4-9-26-2/h3,5-7,10-12H,4,8-9,13-14H2,1-2H3,(H,22,28)(H,23,25)
InChIKeyFWUZSCHGJRXEQT-UHFFFAOYSA-N
XLogP3.34
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.34
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-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea with MolForge

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Related Compounds

3-[[furan-2-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium
CID 7107874
3-ethyl-1-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1176871
3-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1141828
3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140986
3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 3170299
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3174029
3-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)carbamothioyl]amino]propyl-dimethylazanium
CID 7108454
diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium
CID 7108849
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)thiourea
CID 3177020
3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 3171420
3-butyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 3171360
1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172277

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3169181) is 1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is COCCCNC(=S)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is FWUZSCHGJRXEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-15-6-7-19-16(11-15)12-17(20(25)23-19)13-24(14-18-5-3-10-27-18)21(28)22-8-4-9-26-2/h3,5-7,10-12H,4,8-9,13-14H2,1-2H3,(H,22,28)(H,23,25).
What are the key properties of 1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 399.52 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3169181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).