3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea

C26H26N4O2S — CID 1137288

IUPAC3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCc3ccccc3)cc2c1
InChIInChI=1S/C26H26N4O2S/c1-2-32-23-10-11-24-21(14-23)13-22(25(31)29-24)18-30(17-20-9-6-12-27-15-20)26(33)28-16-19-7-4-3-5-8-19/h3-15H,2,16-18H2,1H3,(H,28,33)(H,29,31)
InChIKeyNCSGSUVYHXZYNW-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.40
Rot. Bonds8

About 3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea

3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 1137288) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID1137288
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCc3ccccc3)cc2c1
InChIInChI=1S/C26H26N4O2S/c1-2-32-23-10-11-24-21(14-23)13-22(25(31)29-24)18-30(17-20-9-6-12-27-15-20)26(33)28-16-19-7-4-3-5-8-19/h3-15H,2,16-18H2,1H3,(H,28,33)(H,29,31)
InChIKeyNCSGSUVYHXZYNW-UHFFFAOYSA-N
XLogP4.40
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1137283
3-(2-methoxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3172269
3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 1138134
3-(4-ethoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3175616
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea
CID 3170301
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3172262
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1137542
1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 3172604
3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 997287
3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173942
3-(3-ethoxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3177069
1-benzyl-3-butyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172257

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 1137288) is 3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea is CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCc3ccccc3)cc2c1.
What is the InChIKey of 3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is NCSGSUVYHXZYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-2-32-23-10-11-24-21(14-23)13-22(25(31)29-24)18-30(17-20-9-6-12-27-15-20)26(33)28-16-19-7-4-3-5-8-19/h3-15H,2,16-18H2,1H3,(H,28,33)(H,29,31).
What are the key properties of 3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 458.59 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 1137288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).