1,3-bis(4-methylphenyl)urea;ethane;2-methoxy-4-(3-methoxy-4-methylphenyl)-1-methylbenzene;methyl methanesulfonate;1-methyl-4-(4-methylphenyl)benzene

C53H72N2O9S2 — CID 159146060

IUPAC1,3-bis(4-methylphenyl)urea;ethane;2-methoxy-4-(3-methoxy-4-methylphenyl)-1-methylbenzene;methyl methanesulfonate;1-methyl-4-(4-methylphenyl)benzene
SMILESCC.CC.COS(C)(=O)=O.COS(C)(=O)=O.COc1cc(-c2ccc(C)c(OC)c2)ccc1C.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(NC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C16H18O2.C15H16N2O.C14H14.2C2H6O3S.2C2H6/c1-11-5-7-13(9-15(11)17-3)14-8-6-12(2)16(10-14)18-4;1-11-3-7-13(8-4-11)16-15(18)17-14-9-5-12(2)6-10-14;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;2*1-5-6(2,3)4;2*1-2/h5-10H,1-4H3;3-10H,1-2H3,(H2,16,17,18);3-10H,1-2H3;2*1-2H3;2*1-2H3
InChIKeyKIRRNAIUGOASDE-UHFFFAOYSA-N
MW945.30 g/mol
LogP13.14
Rot. Bonds8

About 1,3-bis(4-methylphenyl)urea;ethane;2-methoxy-4-(3-methoxy-4-methylphenyl)-1-methylbenzene;methyl methanesulfonate;1-methyl-4-(4-methylphenyl)benzene

1,3-bis(4-methylphenyl)urea;ethane;2-methoxy-4-(3-methoxy-4-methylphenyl)-1-methylbenzene;methyl methanesulfonate;1-methyl-4-(4-methylphenyl)benzene (PubChem CID 159146060) has the molecular formula C53H72N2O9S2 and a molecular weight of 945.30 g/mol. Its IUPAC name is 1,3-bis(4-methylphenyl)urea;ethane;2-methoxy-4-(3-methoxy-4-methylphenyl)-1-methylbenzene;methyl methanesulfonate;1-methyl-4-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1,3-bis(4-methylphenyl)urea;ethane;2-methoxy-4-(3-methoxy-4-methylphenyl)-1-methylbenzene;methyl methanesulfonate;1-methyl-4-(4-methylphenyl)benzene
PubChem CID159146060
Molecular FormulaC53H72N2O9S2
Molecular Weight945.30 g/mol
Exact Mass944.47
IUPAC Name1,3-bis(4-methylphenyl)urea;ethane;2-methoxy-4-(3-methoxy-4-methylphenyl)-1-methylbenzene;methyl methanesulfonate;1-methyl-4-(4-methylphenyl)benzene
SMILESCC.CC.COS(C)(=O)=O.COS(C)(=O)=O.COc1cc(-c2ccc(C)c(OC)c2)ccc1C.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(NC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C16H18O2.C15H16N2O.C14H14.2C2H6O3S.2C2H6/c1-11-5-7-13(9-15(11)17-3)14-8-6-12(2)16(10-14)18-4;1-11-3-7-13(8-4-11)16-15(18)17-14-9-5-12(2)6-10-14;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;2*1-5-6(2,3)4;2*1-2/h5-10H,1-4H3;3-10H,1-2H3,(H2,16,17,18);3-10H,1-2H3;2*1-2H3;2*1-2H3
InChIKeyKIRRNAIUGOASDE-UHFFFAOYSA-N
XLogP13.14
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.30
LogP ≤ 513.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-methyl-N-(4-methylphenyl)benzamide
CID 9071746
1-(2,5-dimethylphenyl)-3-[4-(3-methoxyphenyl)phenyl]urea
CID 168974151
1-(2-methoxy-5-methylphenyl)-3-(4-methylphenyl)urea
CID 16640797
1-(2,6-dimethoxyphenyl)-3-(4-methylphenyl)urea
CID 108867766
1-(4-bromo-2,5-dimethoxyphenyl)-3-(4-methylphenyl)urea
CID 19170100
1-(4-methoxy-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 110774458
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
1-(2,5-dimethylphenyl)-3-[4-(4-hydroxyphenyl)phenyl]urea
CID 168974118
ethane;4-methoxy-3-methyl-N-(4-methylphenyl)benzamide
CID 54213440
1-(4-methylphenyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea
CID 112974475
1-(3-bromo-4-methylphenyl)-3-(4-methylphenyl)urea
CID 60728805
ethane;methyl 2-methoxy-5-(4-methylphenyl)benzoate
CID 143170462

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methylphenyl)urea;ethane;2-methoxy-4-(3-methoxy-4-methylphenyl)-1-methylbenzene;methyl methanesulfonate;1-methyl-4-(4-methylphenyl)benzene?
The IUPAC name of 1,3-bis(4-methylphenyl)urea;ethane;2-methoxy-4-(3-methoxy-4-methylphenyl)-1-methylbenzene;methyl methanesulfonate;1-methyl-4-(4-methylphenyl)benzene (CID 159146060) is 1,3-bis(4-methylphenyl)urea;ethane;2-methoxy-4-(3-methoxy-4-methylphenyl)-1-methylbenzene;methyl methanesulfonate;1-methyl-4-(4-methylphenyl)benzene.
What is the SMILES notation for 1,3-bis(4-methylphenyl)urea;ethane;2-methoxy-4-(3-methoxy-4-methylphenyl)-1-methylbenzene;methyl methanesulfonate;1-methyl-4-(4-methylphenyl)benzene?
The canonical SMILES for 1,3-bis(4-methylphenyl)urea;ethane;2-methoxy-4-(3-methoxy-4-methylphenyl)-1-methylbenzene;methyl methanesulfonate;1-methyl-4-(4-methylphenyl)benzene is CC.CC.COS(C)(=O)=O.COS(C)(=O)=O.COc1cc(-c2ccc(C)c(OC)c2)ccc1C.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(NC(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of 1,3-bis(4-methylphenyl)urea;ethane;2-methoxy-4-(3-methoxy-4-methylphenyl)-1-methylbenzene;methyl methanesulfonate;1-methyl-4-(4-methylphenyl)benzene?
The InChIKey is KIRRNAIUGOASDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2.C15H16N2O.C14H14.2C2H6O3S.2C2H6/c1-11-5-7-13(9-15(11)17-3)14-8-6-12(2)16(10-14)18-4;1-11-3-7-13(8-4-11)16-15(18)17-14-9-5-12(2)6-10-14;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;2*1-5-6(2,3)4;2*1-2/h5-10H,1-4H3;3-10H,1-2H3,(H2,16,17,18);3-10H,1-2H3;2*1-2H3;2*1-2H3.
What are the key properties of 1,3-bis(4-methylphenyl)urea;ethane;2-methoxy-4-(3-methoxy-4-methylphenyl)-1-methylbenzene;methyl methanesulfonate;1-methyl-4-(4-methylphenyl)benzene?
1,3-bis(4-methylphenyl)urea;ethane;2-methoxy-4-(3-methoxy-4-methylphenyl)-1-methylbenzene;methyl methanesulfonate;1-methyl-4-(4-methylphenyl)benzene has a molecular weight of 945.30 g/mol, XLogP of 13.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methylphenyl)urea;ethane;2-methoxy-4-(3-methoxy-4-methylphenyl)-1-methylbenzene;methyl methanesulfonate;1-methyl-4-(4-methylphenyl)benzene is sourced from PubChem (CID 159146060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).