1,3-dianilinourea

C13H14N4O — CID 8789

IUPAC1,3-dianilinourea
SMILESO=C(NNc1ccccc1)NNc1ccccc1
InChIInChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)
InChIKeyKSPIHGBHKVISFI-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.34
Rot. Bonds4

About 1,3-dianilinourea

1,3-dianilinourea (PubChem CID 8789) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 1,3-dianilinourea.

Molecular Properties

Compound Name1,3-dianilinourea
PubChem CID8789
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name1,3-dianilinourea
SMILESO=C(NNc1ccccc1)NNc1ccccc1
InChIInChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)
InChIKeyKSPIHGBHKVISFI-UHFFFAOYSA-N
XLogP2.34
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dianilinourea?
The IUPAC name of 1,3-dianilinourea (CID 8789) is 1,3-dianilinourea.
What is the SMILES notation for 1,3-dianilinourea?
The canonical SMILES for 1,3-dianilinourea is O=C(NNc1ccccc1)NNc1ccccc1.
What is the InChIKey of 1,3-dianilinourea?
The InChIKey is KSPIHGBHKVISFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18).
What are the key properties of 1,3-dianilinourea?
1,3-dianilinourea has a molecular weight of 242.28 g/mol, XLogP of 2.34, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dianilinourea is sourced from PubChem (CID 8789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).