[3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium

C₁₇H₁₉ClN₃OS+ — CID 4517675

About [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium

[3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium (PubChem CID 4517675) has the molecular formula C₁₇H₁₉ClN₃OS+ and a molecular weight of 348.88 g/mol. Its IUPAC name is [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium.

Molecular Properties

• Compound Name: [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium
• PubChem CID: 4517675
• Molecular Formula: C₁₇H₁₉ClN₃OS+
• Molecular Weight: 348.88 g/mol
• Exact Mass: 348.09
• IUPAC Name: [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium
• SMILES: CCNC(=S)N[NH+]=Cc1cccc(OCc2ccccc2Cl)c1
• InChI: InChI=1S/C17H18ClN3OS/c1-2-19-17(23)21-20-11-13-6-5-8-15(10-13)22-12-14-7-3-4-9-16(14)18/h3-11H,2,12H2,1H3,(H2,19,21,23)/p+1
• InChIKey: UGLWQWIAZIQBCT-UHFFFAOYSA-O
• XLogP: 1.82
• TPSA: 47.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.88
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium?

The IUPAC name of [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium (CID 4517675) is [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium.

What is the SMILES notation for [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium?

The canonical SMILES for [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium is CCNC(=S)N[NH+]=Cc1cccc(OCc2ccccc2Cl)c1.

What is the InChIKey of [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium?

The InChIKey is UGLWQWIAZIQBCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18ClN3OS/c1-2-19-17(23)21-20-11-13-6-5-8-15(10-13)22-12-14-7-3-4-9-16(14)18/h3-11H,2,12H2,1H3,(H2,19,21,23)/p+1.

What are the key properties of [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium?

[3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium has a molecular weight of 348.88 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium is sourced from PubChem (CID 4517675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4517675 — identifiers, structure, computed properties (public domain)

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