1,3-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]urea

C15H14N4O5 — CID 135420153

IUPAC1,3-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1ccc(O)c(O)c1)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C15H14N4O5/c20-11-3-1-9(5-13(11)22)7-16-18-15(24)19-17-8-10-2-4-12(21)14(23)6-10/h1-8,20-23H,(H2,18,19,24)/b16-7+,17-8+
InChIKeyBRHXDZBOSDPKDA-GDWCLCACSA-N
MW330.30 g/mol
LogP1.18
Rot. Bonds4

About 1,3-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]urea

1,3-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]urea (PubChem CID 135420153) has the molecular formula C15H14N4O5 and a molecular weight of 330.30 g/mol. Its IUPAC name is 1,3-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1,3-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]urea
PubChem CID135420153
Molecular FormulaC15H14N4O5
Molecular Weight330.30 g/mol
Exact Mass330.10
IUPAC Name1,3-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1ccc(O)c(O)c1)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C15H14N4O5/c20-11-3-1-9(5-13(11)22)7-16-18-15(24)19-17-8-10-2-4-12(21)14(23)6-10/h1-8,20-23H,(H2,18,19,24)/b16-7+,17-8+
InChIKeyBRHXDZBOSDPKDA-GDWCLCACSA-N
XLogP1.18
TPSA146.77 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.30
LogP ≤ 51.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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[(E)-(3,4-dihydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1,3-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]urea (CID 135420153) is 1,3-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1,3-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1,3-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]urea is O=C(N/N=C/c1ccc(O)c(O)c1)N/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 1,3-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]urea?
The InChIKey is BRHXDZBOSDPKDA-GDWCLCACSA-N. The full InChI is InChI=1S/C15H14N4O5/c20-11-3-1-9(5-13(11)22)7-16-18-15(24)19-17-8-10-2-4-12(21)14(23)6-10/h1-8,20-23H,(H2,18,19,24)/b16-7+,17-8+.
What are the key properties of 1,3-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]urea?
1,3-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]urea has a molecular weight of 330.30 g/mol, XLogP of 1.18, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 135420153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).