[(E)-1-(3-phenoxyphenyl)ethylideneamino]thiourea

C15H15N3OS — CID 11266125

IUPAC[(E)-1-(3-phenoxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C15H15N3OS/c1-11(17-18-15(16)20)12-6-5-9-14(10-12)19-13-7-3-2-4-8-13/h2-10H,1H3,(H3,16,18,20)/b17-11+
InChIKeyXMYQWJAIIQEYBC-GZTJUZNOSA-N
MW285.37 g/mol
LogP3.04
Rot. Bonds4

About [(E)-1-(3-phenoxyphenyl)ethylideneamino]thiourea

[(E)-1-(3-phenoxyphenyl)ethylideneamino]thiourea (PubChem CID 11266125) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is [(E)-1-(3-phenoxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(3-phenoxyphenyl)ethylideneamino]thiourea
PubChem CID11266125
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name[(E)-1-(3-phenoxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C15H15N3OS/c1-11(17-18-15(16)20)12-6-5-9-14(10-12)19-13-7-3-2-4-8-13/h2-10H,1H3,(H3,16,18,20)/b17-11+
InChIKeyXMYQWJAIIQEYBC-GZTJUZNOSA-N
XLogP3.04
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(3-phenoxyphenyl)ethylideneamino]thiourea?
The IUPAC name of [(E)-1-(3-phenoxyphenyl)ethylideneamino]thiourea (CID 11266125) is [(E)-1-(3-phenoxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(3-phenoxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-(3-phenoxyphenyl)ethylideneamino]thiourea is C/C(=N\NC(N)=S)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [(E)-1-(3-phenoxyphenyl)ethylideneamino]thiourea?
The InChIKey is XMYQWJAIIQEYBC-GZTJUZNOSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-11(17-18-15(16)20)12-6-5-9-14(10-12)19-13-7-3-2-4-8-13/h2-10H,1H3,(H3,16,18,20)/b17-11+.
What are the key properties of [(E)-1-(3-phenoxyphenyl)ethylideneamino]thiourea?
[(E)-1-(3-phenoxyphenyl)ethylideneamino]thiourea has a molecular weight of 285.37 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(3-phenoxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 11266125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).