[(E)-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylideneamino]thiourea

C13H19N3O3S — CID 46211018

IUPAC[(E)-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylideneamino]thiourea
SMILESCOCCOCCOc1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C13H19N3O3S/c1-17-6-7-18-8-9-19-12-4-2-11(3-5-12)10-15-16-13(14)20/h2-5,10H,6-9H2,1H3,(H3,14,16,20)/b15-10+
InChIKeyXVHXNXQJOSBAMQ-XNTDXEJSSA-N
MW297.38 g/mol
LogP0.90
Rot. Bonds9

About [(E)-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylideneamino]thiourea

[(E)-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylideneamino]thiourea (PubChem CID 46211018) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is [(E)-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylideneamino]thiourea
PubChem CID46211018
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name[(E)-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylideneamino]thiourea
SMILESCOCCOCCOc1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C13H19N3O3S/c1-17-6-7-18-8-9-19-12-4-2-11(3-5-12)10-15-16-13(14)20/h2-5,10H,6-9H2,1H3,(H3,14,16,20)/b15-10+
InChIKeyXVHXNXQJOSBAMQ-XNTDXEJSSA-N
XLogP0.90
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2-methoxyethoxy)ethoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylideneamino]thiourea (CID 46211018) is [(E)-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylideneamino]thiourea is COCCOCCOc1ccc(/C=N/NC(N)=S)cc1.
What is the InChIKey of [(E)-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylideneamino]thiourea?
The InChIKey is XVHXNXQJOSBAMQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-17-6-7-18-8-9-19-12-4-2-11(3-5-12)10-15-16-13(14)20/h2-5,10H,6-9H2,1H3,(H3,14,16,20)/b15-10+.
What are the key properties of [(E)-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylideneamino]thiourea?
[(E)-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylideneamino]thiourea has a molecular weight of 297.38 g/mol, XLogP of 0.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 46211018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).