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

C11H15N3O2S — CID 46211163

IUPAC[(E)-[4-(2-methoxyethoxy)phenyl]methylideneamino]thiourea
SMILESCOCCOc1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C11H15N3O2S/c1-15-6-7-16-10-4-2-9(3-5-10)8-13-14-11(12)17/h2-5,8H,6-7H2,1H3,(H3,12,14,17)/b13-8+
InChIKeyQEQJDEZUECPOGQ-MDWZMJQESA-N
MW253.33 g/mol
LogP0.88
Rot. Bonds6

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

[(E)-[4-(2-methoxyethoxy)phenyl]methylideneamino]thiourea (PubChem CID 46211163) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is [(E)-[4-(2-methoxyethoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[4-(2-methoxyethoxy)phenyl]methylideneamino]thiourea
PubChem CID46211163
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name[(E)-[4-(2-methoxyethoxy)phenyl]methylideneamino]thiourea
SMILESCOCCOc1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C11H15N3O2S/c1-15-6-7-16-10-4-2-9(3-5-10)8-13-14-11(12)17/h2-5,8H,6-7H2,1H3,(H3,12,14,17)/b13-8+
InChIKeyQEQJDEZUECPOGQ-MDWZMJQESA-N
XLogP0.88
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyethoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[4-(2-methoxyethoxy)phenyl]methylideneamino]thiourea (CID 46211163) is [(E)-[4-(2-methoxyethoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[4-(2-methoxyethoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[4-(2-methoxyethoxy)phenyl]methylideneamino]thiourea is COCCOc1ccc(/C=N/NC(N)=S)cc1.
What is the InChIKey of [(E)-[4-(2-methoxyethoxy)phenyl]methylideneamino]thiourea?
The InChIKey is QEQJDEZUECPOGQ-MDWZMJQESA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-15-6-7-16-10-4-2-9(3-5-10)8-13-14-11(12)17/h2-5,8H,6-7H2,1H3,(H3,12,14,17)/b13-8+.
What are the key properties of [(E)-[4-(2-methoxyethoxy)phenyl]methylideneamino]thiourea?
[(E)-[4-(2-methoxyethoxy)phenyl]methylideneamino]thiourea has a molecular weight of 253.33 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(2-methoxyethoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 46211163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).