1-(3,4-dihydroxyphenyl)-3-(N'-methylcarbamimidoyl)urea

C9H12N4O3 — CID 20543711

IUPAC1-(3,4-dihydroxyphenyl)-3-(N'-methylcarbamimidoyl)urea
SMILESC/N=C(\N)NC(=O)Nc1ccc(O)c(O)c1
InChIInChI=1S/C9H12N4O3/c1-11-8(10)13-9(16)12-5-2-3-6(14)7(15)4-5/h2-4,14-15H,1H3,(H4,10,11,12,13,16)
InChIKeyILORDEJKYUFGHM-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.16
Rot. Bonds1

About 1-(3,4-dihydroxyphenyl)-3-(N'-methylcarbamimidoyl)urea

1-(3,4-dihydroxyphenyl)-3-(N'-methylcarbamimidoyl)urea (PubChem CID 20543711) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-3-(N'-methylcarbamimidoyl)urea.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-3-(N'-methylcarbamimidoyl)urea
PubChem CID20543711
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name1-(3,4-dihydroxyphenyl)-3-(N'-methylcarbamimidoyl)urea
SMILESC/N=C(\N)NC(=O)Nc1ccc(O)c(O)c1
InChIInChI=1S/C9H12N4O3/c1-11-8(10)13-9(16)12-5-2-3-6(14)7(15)4-5/h2-4,14-15H,1H3,(H4,10,11,12,13,16)
InChIKeyILORDEJKYUFGHM-UHFFFAOYSA-N
XLogP0.16
TPSA119.97 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-3-(N'-methylcarbamimidoyl)urea?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-3-(N'-methylcarbamimidoyl)urea (CID 20543711) is 1-(3,4-dihydroxyphenyl)-3-(N'-methylcarbamimidoyl)urea.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-3-(N'-methylcarbamimidoyl)urea?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-3-(N'-methylcarbamimidoyl)urea is C/N=C(\N)NC(=O)Nc1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-3-(N'-methylcarbamimidoyl)urea?
The InChIKey is ILORDEJKYUFGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-11-8(10)13-9(16)12-5-2-3-6(14)7(15)4-5/h2-4,14-15H,1H3,(H4,10,11,12,13,16).
What are the key properties of 1-(3,4-dihydroxyphenyl)-3-(N'-methylcarbamimidoyl)urea?
1-(3,4-dihydroxyphenyl)-3-(N'-methylcarbamimidoyl)urea has a molecular weight of 224.22 g/mol, XLogP of 0.16, 1 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-3-(N'-methylcarbamimidoyl)urea is sourced from PubChem (CID 20543711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).