3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea

C25H31N3O2S — CID 3173911

IUPAC3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O
InChIInChI=1S/C25H31N3O2S/c1-5-6-11-26-25(31)28(15-19-7-9-21(30-4)10-8-19)16-20-14-22-18(3)12-17(2)13-23(22)27-24(20)29/h7-10,12-14H,5-6,11,15-16H2,1-4H3,(H,26,31)(H,27,29)
InChIKeyCNHNMUJQIPRYAQ-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.83
Rot. Bonds8

About 3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea

3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 3173911) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
PubChem CID3173911
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O
InChIInChI=1S/C25H31N3O2S/c1-5-6-11-26-25(31)28(15-19-7-9-21(30-4)10-8-19)16-20-14-22-18(3)12-17(2)13-23(22)27-24(20)29/h7-10,12-14H,5-6,11,15-16H2,1-4H3,(H,26,31)(H,27,29)
InChIKeyCNHNMUJQIPRYAQ-UHFFFAOYSA-N
XLogP4.83
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.83
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'}

Analyze 3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea with MolForge

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Related Compounds

1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-[(4-methylphenyl)methyl]thiourea
CID 3184473
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 3173903
1-benzyl-3-butyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172257
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 1375177
3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173942
3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3174018
4-bromo-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 3194044
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-[(4-methoxyphenyl)methyl]benzamide
CID 1458729
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141207
1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1157171
2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium
CID 7108923
3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
CID 7116789

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea (CID 3173911) is 3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea is CCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O.
What is the InChIKey of 3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is CNHNMUJQIPRYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-5-6-11-26-25(31)28(15-19-7-9-21(30-4)10-8-19)16-20-14-22-18(3)12-17(2)13-23(22)27-24(20)29/h7-10,12-14H,5-6,11,15-16H2,1-4H3,(H,26,31)(H,27,29).
What are the key properties of 3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea?
3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 437.61 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 3173911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).