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

C9H11N3OS — CID 6864775

IUPAC[(E)-(4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C9H11N3OS/c1-13-8-4-2-7(3-5-8)6-11-12-9(10)14/h2-6H,1H3,(H3,10,12,14)/b11-6+
InChIKeyTUNWURMRBJWUFJ-IZZDOVSWSA-N
MW209.27 g/mol
LogP0.86
Rot. Bonds3

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

[(E)-(4-methoxyphenyl)methylideneamino]thiourea (PubChem CID 6864775) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is [(E)-(4-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(4-methoxyphenyl)methylideneamino]thiourea
PubChem CID6864775
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name[(E)-(4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C9H11N3OS/c1-13-8-4-2-7(3-5-8)6-11-12-9(10)14/h2-6H,1H3,(H3,10,12,14)/b11-6+
InChIKeyTUNWURMRBJWUFJ-IZZDOVSWSA-N
XLogP0.86
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.86
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-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(4-methoxyphenyl)methylideneamino]thiourea (CID 6864775) is [(E)-(4-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(4-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(4-methoxyphenyl)methylideneamino]thiourea is COc1ccc(/C=N/NC(N)=S)cc1.
What is the InChIKey of [(E)-(4-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is TUNWURMRBJWUFJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-13-8-4-2-7(3-5-8)6-11-12-9(10)14/h2-6H,1H3,(H3,10,12,14)/b11-6+.
What are the key properties of [(E)-(4-methoxyphenyl)methylideneamino]thiourea?
[(E)-(4-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 209.27 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6864775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).