1-benzyl-3-[(E)-1-phenylethylideneamino]thiourea

C16H17N3S — CID 6988617

IUPAC1-benzyl-3-[(E)-1-phenylethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H17N3S/c1-13(15-10-6-3-7-11-15)18-19-16(20)17-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H2,17,19,20)/b18-13+
InChIKeyNCVZOCOQNAWJGU-QGOAFFKASA-N
MW283.40 g/mol
LogP3.07
Rot. Bonds4

About 1-benzyl-3-[(E)-1-phenylethylideneamino]thiourea

1-benzyl-3-[(E)-1-phenylethylideneamino]thiourea (PubChem CID 6988617) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-1-phenylethylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-1-phenylethylideneamino]thiourea
PubChem CID6988617
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name1-benzyl-3-[(E)-1-phenylethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H17N3S/c1-13(15-10-6-3-7-11-15)18-19-16(20)17-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H2,17,19,20)/b18-13+
InChIKeyNCVZOCOQNAWJGU-QGOAFFKASA-N
XLogP3.07
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-benzyl-3-[(E)-1-phenylethylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(E)-1-phenylethylideneamino]thiourea (CID 6988617) is 1-benzyl-3-[(E)-1-phenylethylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(E)-1-phenylethylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(E)-1-phenylethylideneamino]thiourea is C/C(=N\NC(=S)NCc1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzyl-3-[(E)-1-phenylethylideneamino]thiourea?
The InChIKey is NCVZOCOQNAWJGU-QGOAFFKASA-N. The full InChI is InChI=1S/C16H17N3S/c1-13(15-10-6-3-7-11-15)18-19-16(20)17-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H2,17,19,20)/b18-13+.
What are the key properties of 1-benzyl-3-[(E)-1-phenylethylideneamino]thiourea?
1-benzyl-3-[(E)-1-phenylethylideneamino]thiourea has a molecular weight of 283.40 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-1-phenylethylideneamino]thiourea is sourced from PubChem (CID 6988617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).