1-[(E)-ethylideneamino]-3-phenylthiourea

C₉H₁₁N₃S — CID 12593777

About 1-[(E)-ethylideneamino]-3-phenylthiourea

1-[(E)-ethylideneamino]-3-phenylthiourea (PubChem CID 12593777) has the molecular formula C₉H₁₁N₃S and a molecular weight of 193.27 g/mol. Its IUPAC name is 1-[(E)-ethylideneamino]-3-phenylthiourea.

Molecular Properties

• Compound Name: 1-[(E)-ethylideneamino]-3-phenylthiourea
• PubChem CID: 12593777
• Molecular Formula: C₉H₁₁N₃S
• Molecular Weight: 193.27 g/mol
• Exact Mass: 193.07
• IUPAC Name: 1-[(E)-ethylideneamino]-3-phenylthiourea
• SMILES: C/C=N/NC(=S)Nc1ccccc1
• InChI: InChI=1S/C9H11N3S/c1-2-10-12-9(13)11-8-6-4-3-5-7-8/h2-7H,1H3,(H2,11,12,13)/b10-2+
• InChIKey: SDWHWZOHFKIDEM-WTDSWWLTSA-N
• XLogP: 1.98
• TPSA: 36.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	193.27
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
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 1-[(E)-ethylideneamino]-3-phenylthiourea?

The IUPAC name of 1-[(E)-ethylideneamino]-3-phenylthiourea (CID 12593777) is 1-[(E)-ethylideneamino]-3-phenylthiourea.

What is the SMILES notation for 1-[(E)-ethylideneamino]-3-phenylthiourea?

The canonical SMILES for 1-[(E)-ethylideneamino]-3-phenylthiourea is C/C=N/NC(=S)Nc1ccccc1.

What is the InChIKey of 1-[(E)-ethylideneamino]-3-phenylthiourea?

The InChIKey is SDWHWZOHFKIDEM-WTDSWWLTSA-N. The full InChI is InChI=1S/C9H11N3S/c1-2-10-12-9(13)11-8-6-4-3-5-7-8/h2-7H,1H3,(H2,11,12,13)/b10-2+.

What are the key properties of 1-[(E)-ethylideneamino]-3-phenylthiourea?

1-[(E)-ethylideneamino]-3-phenylthiourea has a molecular weight of 193.27 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-ethylideneamino]-3-phenylthiourea is sourced from PubChem (CID 12593777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 12593777 — identifiers, structure, computed properties (public domain)

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