1,3-bis(benzhydrylideneamino)urea

C27H22N4O — CID 71353848

IUPAC1,3-bis(benzhydrylideneamino)urea
SMILESO=C(NN=C(c1ccccc1)c1ccccc1)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22N4O/c32-27(30-28-25(21-13-5-1-6-14-21)22-15-7-2-8-16-22)31-29-26(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H,(H2,30,31,32)
InChIKeyHEIXFRUNTYCUTF-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.19
Rot. Bonds6

About 1,3-bis(benzhydrylideneamino)urea

1,3-bis(benzhydrylideneamino)urea (PubChem CID 71353848) has the molecular formula C27H22N4O and a molecular weight of 418.50 g/mol. Its IUPAC name is 1,3-bis(benzhydrylideneamino)urea.

Molecular Properties

Compound Name1,3-bis(benzhydrylideneamino)urea
PubChem CID71353848
Molecular FormulaC27H22N4O
Molecular Weight418.50 g/mol
Exact Mass418.18
IUPAC Name1,3-bis(benzhydrylideneamino)urea
SMILESO=C(NN=C(c1ccccc1)c1ccccc1)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22N4O/c32-27(30-28-25(21-13-5-1-6-14-21)22-15-7-2-8-16-22)31-29-26(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H,(H2,30,31,32)
InChIKeyHEIXFRUNTYCUTF-UHFFFAOYSA-N
XLogP5.19
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(benzhydrylideneamino)urea?
The IUPAC name of 1,3-bis(benzhydrylideneamino)urea (CID 71353848) is 1,3-bis(benzhydrylideneamino)urea.
What is the SMILES notation for 1,3-bis(benzhydrylideneamino)urea?
The canonical SMILES for 1,3-bis(benzhydrylideneamino)urea is O=C(NN=C(c1ccccc1)c1ccccc1)NN=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,3-bis(benzhydrylideneamino)urea?
The InChIKey is HEIXFRUNTYCUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O/c32-27(30-28-25(21-13-5-1-6-14-21)22-15-7-2-8-16-22)31-29-26(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H,(H2,30,31,32).
What are the key properties of 1,3-bis(benzhydrylideneamino)urea?
1,3-bis(benzhydrylideneamino)urea has a molecular weight of 418.50 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(benzhydrylideneamino)urea is sourced from PubChem (CID 71353848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).