[[3-(4-tert-butylphenyl)phenyl]methylideneamino]urea

C18H21N3O — CID 168532530

IUPAC[[3-(4-tert-butylphenyl)phenyl]methylideneamino]urea
SMILESCC(C)(C)c1ccc(-c2cccc(C=NNC(N)=O)c2)cc1
InChIInChI=1S/C18H21N3O/c1-18(2,3)16-9-7-14(8-10-16)15-6-4-5-13(11-15)12-20-21-17(19)22/h4-12H,1-3H3,(H3,19,21,22)
InChIKeyNOSCYELBRUQLQM-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.65
Rot. Bonds3

About [[3-(4-tert-butylphenyl)phenyl]methylideneamino]urea

[[3-(4-tert-butylphenyl)phenyl]methylideneamino]urea (PubChem CID 168532530) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is [[3-(4-tert-butylphenyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-(4-tert-butylphenyl)phenyl]methylideneamino]urea
PubChem CID168532530
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name[[3-(4-tert-butylphenyl)phenyl]methylideneamino]urea
SMILESCC(C)(C)c1ccc(-c2cccc(C=NNC(N)=O)c2)cc1
InChIInChI=1S/C18H21N3O/c1-18(2,3)16-9-7-14(8-10-16)15-6-4-5-13(11-15)12-20-21-17(19)22/h4-12H,1-3H3,(H3,19,21,22)
InChIKeyNOSCYELBRUQLQM-UHFFFAOYSA-N
XLogP3.65
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[[3-(5-methylthiophen-2-yl)phenyl]methylideneamino]urea
CID 168533458
[[3-(3-fluoro-4-methoxyphenyl)phenyl]methylideneamino]urea
CID 168532493
[(E)-benzylideneamino]urea
CID 6861419
3-[(carbamoylhydrazinylidene)methyl]-N,N-dimethylbenzamide
CID 168533468
[[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]methylideneamino]thiourea
CID 168535590
[[3-[1-(dimethylamino)ethyl]phenyl]methylideneamino]urea
CID 168531880
[[3-[4-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea
CID 168534984
[[3-(cyanomethyl)phenyl]methylideneamino]urea
CID 168534094
N-[(3-acetylphenyl)methylideneamino]-4-phenylbenzamide
CID 75306203
[(3-propylsulfanylphenyl)methylideneamino]urea
CID 168532022
[(Z)-[2-hydroxy-5-(3-methylphenyl)phenyl]methylideneamino]urea
CID 136506570
[[4-(3-fluoro-4-methoxyphenyl)phenyl]methylideneamino]urea
CID 168532494

Frequently Asked Questions

What is the IUPAC name of [[3-(4-tert-butylphenyl)phenyl]methylideneamino]urea?
The IUPAC name of [[3-(4-tert-butylphenyl)phenyl]methylideneamino]urea (CID 168532530) is [[3-(4-tert-butylphenyl)phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-(4-tert-butylphenyl)phenyl]methylideneamino]urea?
The canonical SMILES for [[3-(4-tert-butylphenyl)phenyl]methylideneamino]urea is CC(C)(C)c1ccc(-c2cccc(C=NNC(N)=O)c2)cc1.
What is the InChIKey of [[3-(4-tert-butylphenyl)phenyl]methylideneamino]urea?
The InChIKey is NOSCYELBRUQLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-18(2,3)16-9-7-14(8-10-16)15-6-4-5-13(11-15)12-20-21-17(19)22/h4-12H,1-3H3,(H3,19,21,22).
What are the key properties of [[3-(4-tert-butylphenyl)phenyl]methylideneamino]urea?
[[3-(4-tert-butylphenyl)phenyl]methylideneamino]urea has a molecular weight of 295.39 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(4-tert-butylphenyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 168532530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).