1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea

C18H21Cl2N3O2 — CID 136810432

IUPAC1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
SMILESO=C(N/N=C\c1cc(Cl)cc(Cl)c1O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21Cl2N3O2/c19-14-4-13(16(24)15(20)5-14)9-21-23-17(25)22-18-6-10-1-11(7-18)3-12(2-10)8-18/h4-5,9-12,24H,1-3,6-8H2,(H2,22,23,25)/b21-9-
InChIKeyREKGLAFOMXAMFK-NKVSQWTQSA-N
MW382.29 g/mol
LogP4.30
Rot. Bonds3

About 1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea

1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea (PubChem CID 136810432) has the molecular formula C18H21Cl2N3O2 and a molecular weight of 382.29 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
PubChem CID136810432
Molecular FormulaC18H21Cl2N3O2
Molecular Weight382.29 g/mol
Exact Mass381.10
IUPAC Name1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
SMILESO=C(N/N=C\c1cc(Cl)cc(Cl)c1O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21Cl2N3O2/c19-14-4-13(16(24)15(20)5-14)9-21-23-17(25)22-18-6-10-1-11(7-18)3-12(2-10)8-18/h4-5,9-12,24H,1-3,6-8H2,(H2,22,23,25)/b21-9-
InChIKeyREKGLAFOMXAMFK-NKVSQWTQSA-N
XLogP4.30
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea (CID 136810432) is 1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea is O=C(N/N=C\c1cc(Cl)cc(Cl)c1O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea?
The InChIKey is REKGLAFOMXAMFK-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2/c19-14-4-13(16(24)15(20)5-14)9-21-23-17(25)22-18-6-10-1-11(7-18)3-12(2-10)8-18/h4-5,9-12,24H,1-3,6-8H2,(H2,22,23,25)/b21-9-.
What are the key properties of 1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea?
1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea has a molecular weight of 382.29 g/mol, XLogP of 4.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 136810432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).