1-(3,4-dihydroxyphenyl)-3-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)urea

C15H14N4O3 — CID 165014857

IUPAC1-(3,4-dihydroxyphenyl)-3-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)urea
SMILESC=C1Nc2ccc(NC(=O)Nc3ccc(O)c(O)c3)cc2N1
InChIInChI=1S/C15H14N4O3/c1-8-16-11-4-2-9(6-12(11)17-8)18-15(22)19-10-3-5-13(20)14(21)7-10/h2-7,16-17,20-21H,1H2,(H2,18,19,22)
InChIKeyCUDRUWCUCHWBGV-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.05
Rot. Bonds2

About 1-(3,4-dihydroxyphenyl)-3-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)urea

1-(3,4-dihydroxyphenyl)-3-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)urea (PubChem CID 165014857) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-3-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)urea.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-3-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)urea
PubChem CID165014857
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name1-(3,4-dihydroxyphenyl)-3-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)urea
SMILESC=C1Nc2ccc(NC(=O)Nc3ccc(O)c(O)c3)cc2N1
InChIInChI=1S/C15H14N4O3/c1-8-16-11-4-2-9(6-12(11)17-8)18-15(22)19-10-3-5-13(20)14(21)7-10/h2-7,16-17,20-21H,1H2,(H2,18,19,22)
InChIKeyCUDRUWCUCHWBGV-UHFFFAOYSA-N
XLogP3.05
TPSA105.65 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.30
LogP ≤ 53.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)urea
CID 165003152
1-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 165053769
1-(2-chloro-5-methylphenyl)-3-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)urea
CID 164957826
N-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-2,3-dihydro-1H-indene-1-carboxamide
CID 167540628
1-(3,4-dihydroxyphenyl)-3-(N'-methylcarbamimidoyl)urea
CID 20543711
1-(3,4-dihydroxyphenyl)-3-[(3-hydroxyphenyl)methyl]urea
CID 71045044
1-(3,4-dihydroxyphenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea
CID 142201001
N-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-yl)-3,4-dihydroxybenzamide
CID 11508036
1-(4-fluorophenyl)-3-(2-methylidene-1,3-dihydroindol-5-yl)urea
CID 164953050
4-(3,4-dihydroxyanilino)-N-(3,4-dihydroxyphenyl)pent-4-enamide
CID 89193911
1-(3-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788304
1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea
CID 142259708

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-3-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)urea?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-3-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)urea (CID 165014857) is 1-(3,4-dihydroxyphenyl)-3-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)urea.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-3-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)urea?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-3-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)urea is C=C1Nc2ccc(NC(=O)Nc3ccc(O)c(O)c3)cc2N1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-3-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)urea?
The InChIKey is CUDRUWCUCHWBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-8-16-11-4-2-9(6-12(11)17-8)18-15(22)19-10-3-5-13(20)14(21)7-10/h2-7,16-17,20-21H,1H2,(H2,18,19,22).
What are the key properties of 1-(3,4-dihydroxyphenyl)-3-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)urea?
1-(3,4-dihydroxyphenyl)-3-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)urea has a molecular weight of 298.30 g/mol, XLogP of 3.05, 2 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-3-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)urea is sourced from PubChem (CID 165014857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).