[(E)-(4-phenylmethoxyphenyl)methylideneamino]thiourea

C15H15N3OS — CID 5331552

IUPAC[(E)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C15H15N3OS/c16-15(20)18-17-10-12-6-8-14(9-7-12)19-11-13-4-2-1-3-5-13/h1-10H,11H2,(H3,16,18,20)/b17-10+
InChIKeyXVIITPGJQGFFIP-LICLKQGHSA-N
MW285.37 g/mol
LogP2.43
Rot. Bonds5

About [(E)-(4-phenylmethoxyphenyl)methylideneamino]thiourea

[(E)-(4-phenylmethoxyphenyl)methylideneamino]thiourea (PubChem CID 5331552) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is [(E)-(4-phenylmethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
PubChem CID5331552
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name[(E)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C15H15N3OS/c16-15(20)18-17-10-12-6-8-14(9-7-12)19-11-13-4-2-1-3-5-13/h1-10H,11H2,(H3,16,18,20)/b17-10+
InChIKeyXVIITPGJQGFFIP-LICLKQGHSA-N
XLogP2.43
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.43
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)-(4-phenylmethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(4-phenylmethoxyphenyl)methylideneamino]thiourea (CID 5331552) is [(E)-(4-phenylmethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(4-phenylmethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(4-phenylmethoxyphenyl)methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [(E)-(4-phenylmethoxyphenyl)methylideneamino]thiourea?
The InChIKey is XVIITPGJQGFFIP-LICLKQGHSA-N. The full InChI is InChI=1S/C15H15N3OS/c16-15(20)18-17-10-12-6-8-14(9-7-12)19-11-13-4-2-1-3-5-13/h1-10H,11H2,(H3,16,18,20)/b17-10+.
What are the key properties of [(E)-(4-phenylmethoxyphenyl)methylideneamino]thiourea?
[(E)-(4-phenylmethoxyphenyl)methylideneamino]thiourea has a molecular weight of 285.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-phenylmethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 5331552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).