1,3-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea

C15H14N4O5 — CID 135444590

IUPAC1,3-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1ccc(O)cc1O)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C15H14N4O5/c20-11-3-1-9(13(22)5-11)7-16-18-15(24)19-17-8-10-2-4-12(21)6-14(10)23/h1-8,20-23H,(H2,18,19,24)/b16-7+,17-8+
InChIKeyAQGRVUSIDHAVKU-GDWCLCACSA-N
MW330.30 g/mol
LogP1.18
Rot. Bonds4

About 1,3-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea

1,3-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea (PubChem CID 135444590) has the molecular formula C15H14N4O5 and a molecular weight of 330.30 g/mol. Its IUPAC name is 1,3-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1,3-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea
PubChem CID135444590
Molecular FormulaC15H14N4O5
Molecular Weight330.30 g/mol
Exact Mass330.10
IUPAC Name1,3-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1ccc(O)cc1O)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C15H14N4O5/c20-11-3-1-9(13(22)5-11)7-16-18-15(24)19-17-8-10-2-4-12(21)6-14(10)23/h1-8,20-23H,(H2,18,19,24)/b16-7+,17-8+
InChIKeyAQGRVUSIDHAVKU-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_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-Dihydroxybenzaldehyde thiosemicarbazone
CID 135480747
2-Hydroxybenzaldehyde semicarbazone
CID 135466838
1,3-Bis[(4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]urea
CID 135458727
4-Hydroxybenzaldehyde semicarbazone
CID 135400267
1,3-bis[(E)-(3-hydroxyphenyl)methylideneamino]urea
CID 9584598
N'',N'''-Bis[(E)-1-(3,4-dihydroxyphenyl)methylidene]carbonic dihydrazide
CID 135420153
N'~1~,N'~2~-bis(2,4-dihydroxybenzylidene)ethanedihydrazide
CID 135576680
N'-(2,4-dihydroxybenzylidene)cyclopropanecarbohydrazide
CID 135643065
1,5-Bis(salicylidene)carbohydrazide
CID 96015
Bissalicylidene thiocarbohydrazide
CID 3446799
1,3-Bis[(4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]thiourea
CID 135460538
1-hydroxy-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea
CID 135542486

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1,3-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea (CID 135444590) is 1,3-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1,3-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1,3-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea is O=C(N/N=C/c1ccc(O)cc1O)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of 1,3-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea?
The InChIKey is AQGRVUSIDHAVKU-GDWCLCACSA-N. The full InChI is InChI=1S/C15H14N4O5/c20-11-3-1-9(13(22)5-11)7-16-18-15(24)19-17-8-10-2-4-12(21)6-14(10)23/h1-8,20-23H,(H2,18,19,24)/b16-7+,17-8+.
What are the key properties of 1,3-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea?
1,3-bis[(E)-(2,4-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)-(2,4-dihydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 135444590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).