3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea

C25H31N3O3S — CID 3173942

IUPAC3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(OCC)ccc2[nH]c1=O
InChIInChI=1S/C25H31N3O3S/c1-4-6-13-26-25(32)28(16-18-7-9-21(30-3)10-8-18)17-20-14-19-15-22(31-5-2)11-12-23(19)27-24(20)29/h7-12,14-15H,4-6,13,16-17H2,1-3H3,(H,26,32)(H,27,29)
InChIKeyXJONALBUNVIENY-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.61
Rot. Bonds10

About 3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea

3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 3173942) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
PubChem CID3173942
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(OCC)ccc2[nH]c1=O
InChIInChI=1S/C25H31N3O3S/c1-4-6-13-26-25(32)28(16-18-7-9-21(30-3)10-8-18)17-20-14-19-15-22(31-5-2)11-12-23(19)27-24(20)29/h7-12,14-15H,4-6,13,16-17H2,1-3H3,(H,26,32)(H,27,29)
InChIKeyXJONALBUNVIENY-UHFFFAOYSA-N
XLogP4.61
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.61
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 3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea with MolForge

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Related Compounds

1-benzyl-3-butyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172257
3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea
CID 3172129
3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173869
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172358
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 1166336
3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173911
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40594644
1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172592
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)thiourea
CID 1141266
2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium
CID 7108820
1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174073
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
CID 3173861

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea (CID 3173942) is 3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea is CCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(OCC)ccc2[nH]c1=O.
What is the InChIKey of 3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is XJONALBUNVIENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-4-6-13-26-25(32)28(16-18-7-9-21(30-3)10-8-18)17-20-14-19-15-22(31-5-2)11-12-23(19)27-24(20)29/h7-12,14-15H,4-6,13,16-17H2,1-3H3,(H,26,32)(H,27,29).
What are the key properties of 3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea?
3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 453.61 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 3173942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).