1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-(2-piperidin-2-ylethyl)thiourea

C27H34N4O3S — CID 87898779

IUPAC1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-(2-piperidin-2-ylethyl)thiourea
SMILESCOc1cc2nccc(Oc3cc(C)c(NC(=S)NCCC4CCCCN4)cc3C)c2cc1OC
InChIInChI=1S/C27H34N4O3S/c1-17-14-24(34-23-9-12-29-22-16-26(33-4)25(32-3)15-20(22)23)18(2)13-21(17)31-27(35)30-11-8-19-7-5-6-10-28-19/h9,12-16,19,28H,5-8,10-11H2,1-4H3,(H2,30,31,35)
InChIKeyLMUKPJRFUXLCHF-UHFFFAOYSA-N
MW494.66 g/mol
LogP5.48
Rot. Bonds8

About 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-(2-piperidin-2-ylethyl)thiourea

1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-(2-piperidin-2-ylethyl)thiourea (PubChem CID 87898779) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-(2-piperidin-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-(2-piperidin-2-ylethyl)thiourea
PubChem CID87898779
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-(2-piperidin-2-ylethyl)thiourea
SMILESCOc1cc2nccc(Oc3cc(C)c(NC(=S)NCCC4CCCCN4)cc3C)c2cc1OC
InChIInChI=1S/C27H34N4O3S/c1-17-14-24(34-23-9-12-29-22-16-26(33-4)25(32-3)15-20(22)23)18(2)13-21(17)31-27(35)30-11-8-19-7-5-6-10-28-19/h9,12-16,19,28H,5-8,10-11H2,1-4H3,(H2,30,31,35)
InChIKeyLMUKPJRFUXLCHF-UHFFFAOYSA-N
XLogP5.48
TPSA76.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-(2-piperidin-2-ylethyl)thiourea with MolForge

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Related Compounds

(1-methylpiperidin-3-yl) N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]carbamate
CID 58739000
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-[2-[ethyl(methyl)amino]ethyl]urea
CID 58738967
[cyano(phenyl)methyl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]carbamate
CID 58739041
1-(2-piperidin-2-ylethyl)-3-(1,3-thiazol-2-yl)thiourea
CID 20980166
4,5-dimethoxy-2-methyl-N-(piperidin-2-ylmethyl)aniline
CID 106633371
1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-(methylamino)phenyl]urea
CID 145278906
1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one
CID 58249457
N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
CID 87382087
N-[2-(3,4-dimethylphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 58830562
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-[2-(dimethylamino)ethyl]thiourea;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]thiourea;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]thiourea;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(3-imidazol-1-ylpropyl)thiourea;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-(3-imidazol-1-ylpropyl)thiourea;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-(2-pyrrolidin-1-ylethyl)thiourea;1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[2-(dimethylamino)ethyl]thiourea
CID 158254741
1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-propanoylpiperidin-4-yl)amino]phenyl]urea
CID 126737879
1-(4-methoxyphenyl)-3-(2-piperidin-2-ylethyl)urea
CID 24703297

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-(2-piperidin-2-ylethyl)thiourea?
The IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-(2-piperidin-2-ylethyl)thiourea (CID 87898779) is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-(2-piperidin-2-ylethyl)thiourea.
What is the SMILES notation for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-(2-piperidin-2-ylethyl)thiourea?
The canonical SMILES for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-(2-piperidin-2-ylethyl)thiourea is COc1cc2nccc(Oc3cc(C)c(NC(=S)NCCC4CCCCN4)cc3C)c2cc1OC.
What is the InChIKey of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-(2-piperidin-2-ylethyl)thiourea?
The InChIKey is LMUKPJRFUXLCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-17-14-24(34-23-9-12-29-22-16-26(33-4)25(32-3)15-20(22)23)18(2)13-21(17)31-27(35)30-11-8-19-7-5-6-10-28-19/h9,12-16,19,28H,5-8,10-11H2,1-4H3,(H2,30,31,35).
What are the key properties of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-(2-piperidin-2-ylethyl)thiourea?
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-(2-piperidin-2-ylethyl)thiourea has a molecular weight of 494.66 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]-3-(2-piperidin-2-ylethyl)thiourea is sourced from PubChem (CID 87898779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).