1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-phenylthiourea

C28H29N3O3S — CID 1150008

IUPAC1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-phenylthiourea
SMILESCOc1cc2cc(CN(CCc3cccc(C)c3)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C28H29N3O3S/c1-19-8-7-9-20(14-19)12-13-31(28(35)29-23-10-5-4-6-11-23)18-22-15-21-16-25(33-2)26(34-3)17-24(21)30-27(22)32/h4-11,14-17H,12-13,18H2,1-3H3,(H,29,35)(H,30,32)
InChIKeyYFDNEKWFLGHUKM-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.30
Rot. Bonds8

About 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-phenylthiourea

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-phenylthiourea (PubChem CID 1150008) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-phenylthiourea
PubChem CID1150008
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-phenylthiourea
SMILESCOc1cc2cc(CN(CCc3cccc(C)c3)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C28H29N3O3S/c1-19-8-7-9-20(14-19)12-13-31(28(35)29-23-10-5-4-6-11-23)18-22-15-21-16-25(33-2)26(34-3)17-24(21)30-27(22)32/h4-11,14-17H,12-13,18H2,1-3H3,(H,29,35)(H,30,32)
InChIKeyYFDNEKWFLGHUKM-UHFFFAOYSA-N
XLogP5.30
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.30
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-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[2-(3-methylphenyl)ethyl]thiourea
CID 1150023
1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1375383
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-phenylthiourea
CID 1149700
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-phenylthiourea
CID 1150024
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-[2-(3-methylphenyl)ethyl]thiourea
CID 3177232
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea
CID 3177257
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea
CID 1149703
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1150018
3-(3-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]thiourea
CID 3177259
3-(4-ethoxyphenyl)-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176003
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176012
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[2-(3-methylphenyl)ethyl]urea
CID 1430673

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-phenylthiourea?
The IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-phenylthiourea (CID 1150008) is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-phenylthiourea is COc1cc2cc(CN(CCc3cccc(C)c3)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-phenylthiourea?
The InChIKey is YFDNEKWFLGHUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-19-8-7-9-20(14-19)12-13-31(28(35)29-23-10-5-4-6-11-23)18-22-15-21-16-25(33-2)26(34-3)17-24(21)30-27(22)32/h4-11,14-17H,12-13,18H2,1-3H3,(H,29,35)(H,30,32).
What are the key properties of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-phenylthiourea?
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-phenylthiourea has a molecular weight of 487.63 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-phenylthiourea is sourced from PubChem (CID 1150008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).