1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea

C26H26N4O2S — CID 1136706

IUPAC1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1
InChIInChI=1S/C26H26N4O2S/c1-17-6-7-18(2)24-23(17)13-20(25(31)29-24)16-30(15-19-5-4-12-27-14-19)26(33)28-21-8-10-22(32-3)11-9-21/h4-14H,15-16H2,1-3H3,(H,28,33)(H,29,31)
InChIKeyVFJJOXUCHYMIQD-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.95
Rot. Bonds6

About 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 1136706) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID1136706
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1
InChIInChI=1S/C26H26N4O2S/c1-17-6-7-18(2)24-23(17)13-20(25(31)29-24)16-30(15-19-5-4-12-27-14-19)26(33)28-21-8-10-22(32-3)11-9-21/h4-14H,15-16H2,1-3H3,(H,28,33)(H,29,31)
InChIKeyVFJJOXUCHYMIQD-UHFFFAOYSA-N
XLogP4.95
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea with MolForge

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Related Compounds

3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 997287
N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 1458783
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3171425
3-[3-(diethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3171734
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea
CID 3171830
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1137283
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3171732
1-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 1136730
3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 1449557
3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 17388203
methyl 2-[[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate
CID 1141970
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373

Frequently Asked Questions

What is the IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea (CID 1136706) is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea is COc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1.
What is the InChIKey of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is VFJJOXUCHYMIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-17-6-7-18(2)24-23(17)13-20(25(31)29-24)16-30(15-19-5-4-12-27-14-19)26(33)28-21-8-10-22(32-3)11-9-21/h4-14H,15-16H2,1-3H3,(H,28,33)(H,29,31).
What are the key properties of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 458.59 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 1136706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).