1-(2,6-dimethylphenyl)-3-[(E)-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]methylideneamino]thiourea

C25H22N4O3S — CID 134163736

IUPAC1-(2,6-dimethylphenyl)-3-[(E)-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]methylideneamino]thiourea
SMILESCOc1ccc(N2C(=O)c3ccc(/C=N/NC(=S)Nc4c(C)cccc4C)cc3C2=O)cc1
InChIInChI=1S/C25H22N4O3S/c1-15-5-4-6-16(2)22(15)27-25(33)28-26-14-17-7-12-20-21(13-17)24(31)29(23(20)30)18-8-10-19(32-3)11-9-18/h4-14H,1-3H3,(H2,27,28,33)/b26-14+
InChIKeyMUBHQCAYXXWSJN-VULFUBBASA-N
MW458.54 g/mol
LogP4.43
Rot. Bonds5

About 1-(2,6-dimethylphenyl)-3-[(E)-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]methylideneamino]thiourea

1-(2,6-dimethylphenyl)-3-[(E)-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]methylideneamino]thiourea (PubChem CID 134163736) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(E)-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]methylideneamino]thiourea
PubChem CID134163736
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name1-(2,6-dimethylphenyl)-3-[(E)-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]methylideneamino]thiourea
SMILESCOc1ccc(N2C(=O)c3ccc(/C=N/NC(=S)Nc4c(C)cccc4C)cc3C2=O)cc1
InChIInChI=1S/C25H22N4O3S/c1-15-5-4-6-16(2)22(15)27-25(33)28-26-14-17-7-12-20-21(13-17)24(31)29(23(20)30)18-8-10-19(32-3)11-9-18/h4-14H,1-3H3,(H2,27,28,33)/b26-14+
InChIKeyMUBHQCAYXXWSJN-VULFUBBASA-N
XLogP4.43
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethylphenyl)-3-[(E)-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]methylideneamino]thiourea
CID 122424189
5-[(E)-[(2,6-dimethylphenyl)hydrazinylidene]methyl]-2-(4-methylphenyl)isoindole-1,3-dione
CID 155149850
2-[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 6906637
1-(2,6-dimethylphenyl)-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 7930417
1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031
1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea
CID 155149775
1-(2,6-dimethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]phenyl]methylideneamino]thiourea
CID 123377648
1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea
CID 86763359
1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 75087460
methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate
CID 5397940
1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 7934021

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]methylideneamino]thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]methylideneamino]thiourea (CID 134163736) is 1-(2,6-dimethylphenyl)-3-[(E)-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]methylideneamino]thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]methylideneamino]thiourea is COc1ccc(N2C(=O)c3ccc(/C=N/NC(=S)Nc4c(C)cccc4C)cc3C2=O)cc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]methylideneamino]thiourea?
The InChIKey is MUBHQCAYXXWSJN-VULFUBBASA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-15-5-4-6-16(2)22(15)27-25(33)28-26-14-17-7-12-20-21(13-17)24(31)29(23(20)30)18-8-10-19(32-3)11-9-18/h4-14H,1-3H3,(H2,27,28,33)/b26-14+.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]methylideneamino]thiourea?
1-(2,6-dimethylphenyl)-3-[(E)-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]methylideneamino]thiourea has a molecular weight of 458.54 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[(E)-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]methylideneamino]thiourea is sourced from PubChem (CID 134163736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).