3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-amine;1-[3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-3-phenylurea;isocyanatobenzene

C38H44N8O4 — CID 161086050

IUPAC3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-amine;1-[3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-3-phenylurea;isocyanatobenzene
SMILESCc1cc(C)cc(C2=NOC(C)(C)N2N)c1.Cc1cc(C)cc(C2=NOC(C)(C)N2NC(=O)Nc2ccccc2)c1.O=C=Nc1ccccc1
InChIInChI=1S/C19H22N4O2.C12H17N3O.C7H5NO/c1-13-10-14(2)12-15(11-13)17-22-25-19(3,4)23(17)21-18(24)20-16-8-6-5-7-9-16;1-8-5-9(2)7-10(6-8)11-14-16-12(3,4)15(11)13;9-6-8-7-4-2-1-3-5-7/h5-12H,1-4H3,(H2,20,21,24);5-7H,13H2,1-4H3;1-5H
InChIKeyUGNHOCHLQOIMMA-UHFFFAOYSA-N
MW676.82 g/mol
LogP7.33
Rot. Bonds5

About 3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-amine;1-[3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-3-phenylurea;isocyanatobenzene

3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-amine;1-[3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-3-phenylurea;isocyanatobenzene (PubChem CID 161086050) has the molecular formula C38H44N8O4 and a molecular weight of 676.82 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-amine;1-[3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-3-phenylurea;isocyanatobenzene.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-amine;1-[3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-3-phenylurea;isocyanatobenzene
PubChem CID161086050
Molecular FormulaC38H44N8O4
Molecular Weight676.82 g/mol
Exact Mass676.35
IUPAC Name3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-amine;1-[3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-3-phenylurea;isocyanatobenzene
SMILESCc1cc(C)cc(C2=NOC(C)(C)N2N)c1.Cc1cc(C)cc(C2=NOC(C)(C)N2NC(=O)Nc2ccccc2)c1.O=C=Nc1ccccc1
InChIInChI=1S/C19H22N4O2.C12H17N3O.C7H5NO/c1-13-10-14(2)12-15(11-13)17-22-25-19(3,4)23(17)21-18(24)20-16-8-6-5-7-9-16;1-8-5-9(2)7-10(6-8)11-14-16-12(3,4)15(11)13;9-6-8-7-4-2-1-3-5-7/h5-12H,1-4H3,(H2,20,21,24);5-7H,13H2,1-4H3;1-5H
InChIKeyUGNHOCHLQOIMMA-UHFFFAOYSA-N
XLogP7.33
TPSA146.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-amine;1-[3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-3-phenylurea;isocyanatobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-4-yl]-3-phenylurea
CID 10022519
N-[3-(3,5-dimethylphenyl)-1-oxa-2,4-diazaspiro[4.4]non-2-en-4-yl]benzamide
CID 24872210
sodium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-4-ethylbenzamide;4-ethylbenzoyl chloride;methane;hydroxide
CID 161306939
3-(3,5-dimethylphenyl)-5-ethyl-5-methyl-1,2,4-oxadiazol-4-amine
CID 68889684
N'-(3,5-dimethylphenyl)-N-phenyloxamide
CID 44996455
isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
isocyanatobenzene;methylsulfanylmethane
CID 160823908
bis(carbon dioxide);isocyanatobenzene;4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylaniline;1-[4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-3-phenylurea
CID 161454629
5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 169354728
1-(dimethylamino)-3-phenylurea;1,1-dimethylhydrazine;isocyanatobenzene;oxirane;N-phenyl-N'-(trimethylazaniumyl)carbamimidate
CID 159962983
1-(5-methyl-3-pyridinyl)-3-phenylurea
CID 110748489
3-isocyanato-N-(4-methylphenyl)benzamide
CID 169353489

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-amine;1-[3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-3-phenylurea;isocyanatobenzene?
The IUPAC name of 3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-amine;1-[3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-3-phenylurea;isocyanatobenzene (CID 161086050) is 3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-amine;1-[3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-3-phenylurea;isocyanatobenzene.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-amine;1-[3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-3-phenylurea;isocyanatobenzene?
The canonical SMILES for 3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-amine;1-[3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-3-phenylurea;isocyanatobenzene is Cc1cc(C)cc(C2=NOC(C)(C)N2N)c1.Cc1cc(C)cc(C2=NOC(C)(C)N2NC(=O)Nc2ccccc2)c1.O=C=Nc1ccccc1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-amine;1-[3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-3-phenylurea;isocyanatobenzene?
The InChIKey is UGNHOCHLQOIMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2.C12H17N3O.C7H5NO/c1-13-10-14(2)12-15(11-13)17-22-25-19(3,4)23(17)21-18(24)20-16-8-6-5-7-9-16;1-8-5-9(2)7-10(6-8)11-14-16-12(3,4)15(11)13;9-6-8-7-4-2-1-3-5-7/h5-12H,1-4H3,(H2,20,21,24);5-7H,13H2,1-4H3;1-5H.
What are the key properties of 3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-amine;1-[3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-3-phenylurea;isocyanatobenzene?
3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-amine;1-[3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-3-phenylurea;isocyanatobenzene has a molecular weight of 676.82 g/mol, XLogP of 7.33, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-amine;1-[3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-3-phenylurea;isocyanatobenzene is sourced from PubChem (CID 161086050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).