[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea

C16H17N3O2S — CID 56931428

IUPAC[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(/C=N/NC(N)=S)cc1OCc1ccccc1
InChIInChI=1S/C16H17N3O2S/c1-20-14-8-7-13(10-18-19-16(17)22)9-15(14)21-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H3,17,19,22)/b18-10+
InChIKeyWGINHQMBNLWSHG-VCHYOVAHSA-N
MW315.40 g/mol
LogP2.44
Rot. Bonds6

About [(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea

[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea (PubChem CID 56931428) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is [(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea
PubChem CID56931428
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(/C=N/NC(N)=S)cc1OCc1ccccc1
InChIInChI=1S/C16H17N3O2S/c1-20-14-8-7-13(10-18-19-16(17)22)9-15(14)21-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H3,17,19,22)/b18-10+
InChIKeyWGINHQMBNLWSHG-VCHYOVAHSA-N
XLogP2.44
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze [(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea (CID 56931428) is [(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea is COc1ccc(/C=N/NC(N)=S)cc1OCc1ccccc1.
What is the InChIKey of [(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea?
The InChIKey is WGINHQMBNLWSHG-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-20-14-8-7-13(10-18-19-16(17)22)9-15(14)21-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H3,17,19,22)/b18-10+.
What are the key properties of [(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea?
[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea has a molecular weight of 315.40 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 56931428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).