[[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane

C₂₇H₃₇N₃S — CID 158634364

About [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane

[[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane (PubChem CID 158634364) has the molecular formula C₂₇H₃₇N₃S and a molecular weight of 435.68 g/mol. Its IUPAC name is [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane.

Molecular Properties

• Compound Name: [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane
• PubChem CID: 158634364
• Molecular Formula: C₂₇H₃₇N₃S
• Molecular Weight: 435.68 g/mol
• Exact Mass: 435.27
• IUPAC Name: [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane
• SMILES: CC.CC.CC.NC(=S)NN=C(c1ccccc1)c1cccc(Cc2ccccc2)c1
• InChI: InChI=1S/C21H19N3S.3C2H6/c22-21(25)24-23-20(18-11-5-2-6-12-18)19-13-7-10-17(15-19)14-16-8-3-1-4-9-16;3*1-2/h1-13,15H,14H2,(H3,22,24,25);3*1-2H3
• InChIKey: HZOYTLHTFLNGDS-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 50.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.68
LogP ≤ 5	6.94
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 [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane?

The IUPAC name of [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane (CID 158634364) is [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane.

What is the SMILES notation for [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane?

The canonical SMILES for [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane is CC.CC.CC.NC(=S)NN=C(c1ccccc1)c1cccc(Cc2ccccc2)c1.

What is the InChIKey of [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane?

The InChIKey is HZOYTLHTFLNGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3S.3C2H6/c22-21(25)24-23-20(18-11-5-2-6-12-18)19-13-7-10-17(15-19)14-16-8-3-1-4-9-16;3*1-2/h1-13,15H,14H2,(H3,22,24,25);3*1-2H3.

What are the key properties of [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane?

[[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane has a molecular weight of 435.68 g/mol, XLogP of 6.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane is sourced from PubChem (CID 158634364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158634364 — identifiers, structure, computed properties (public domain)

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