1-(4-methylphenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea

C15H15N3O5 — CID 170554757

IUPAC1-(4-methylphenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea
SMILESCc1ccc(NC(=O)NNC(=O)c2cc(O)c(O)c(O)c2)cc1
InChIInChI=1S/C15H15N3O5/c1-8-2-4-10(5-3-8)16-15(23)18-17-14(22)9-6-11(19)13(21)12(20)7-9/h2-7,19-21H,1H3,(H,17,22)(H2,16,18,23)
InChIKeyCYULIWQTNGYXCD-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.58
Rot. Bonds2

About 1-(4-methylphenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea

1-(4-methylphenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea (PubChem CID 170554757) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea
PubChem CID170554757
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name1-(4-methylphenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea
SMILESCc1ccc(NC(=O)NNC(=O)c2cc(O)c(O)c(O)c2)cc1
InChIInChI=1S/C15H15N3O5/c1-8-2-4-10(5-3-8)16-15(23)18-17-14(22)9-6-11(19)13(21)12(20)7-9/h2-7,19-21H,1H3,(H,17,22)(H2,16,18,23)
InChIKeyCYULIWQTNGYXCD-UHFFFAOYSA-N
XLogP1.58
TPSA130.92 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.30
LogP ≤ 51.58
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea
CID 3309712
3,4,5-trihydroxy-N'-(4-methylphenyl)benzohydrazide
CID 175951204
1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
CID 54178073
[2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23763939
1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)urea
CID 115663057
N-[4-[[(4-chlorophenyl)carbamoylamino]carbamoyl]phenyl]acetamide
CID 910323
1-(3-bromo-4-methylphenyl)-3-(4-methylphenyl)urea
CID 60728805
N-(3,4-dihydroxyphenyl)-3,4-dihydroxy-5-methylbenzamide
CID 58240558
1-(4-chlorophenyl)-3-[(4-methylphenyl)carbamothioylamino]urea
CID 832889
1-benzamido-3-(3-methylphenyl)urea
CID 19798346
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
3-hydroxy-N-(4-methylphenyl)benzamide
CID 10900357

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea (CID 170554757) is 1-(4-methylphenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea is Cc1ccc(NC(=O)NNC(=O)c2cc(O)c(O)c(O)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea?
The InChIKey is CYULIWQTNGYXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-8-2-4-10(5-3-8)16-15(23)18-17-14(22)9-6-11(19)13(21)12(20)7-9/h2-7,19-21H,1H3,(H,17,22)(H2,16,18,23).
What are the key properties of 1-(4-methylphenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea?
1-(4-methylphenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea has a molecular weight of 317.30 g/mol, XLogP of 1.58, 2 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea is sourced from PubChem (CID 170554757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).