1-(3,4-dihydroxy-2,6-dimethylphenyl)-3-(N'-ethylcarbamimidoyl)urea

C12H18N4O3 — CID 88689156

IUPAC1-(3,4-dihydroxy-2,6-dimethylphenyl)-3-(N'-ethylcarbamimidoyl)urea
SMILESCC/N=C(\N)NC(=O)Nc1c(C)cc(O)c(O)c1C
InChIInChI=1S/C12H18N4O3/c1-4-14-11(13)16-12(19)15-9-6(2)5-8(17)10(18)7(9)3/h5,17-18H,4H2,1-3H3,(H4,13,14,15,16,19)
InChIKeyQFSGEWXTNAAEBT-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.17
Rot. Bonds2

About 1-(3,4-dihydroxy-2,6-dimethylphenyl)-3-(N'-ethylcarbamimidoyl)urea

1-(3,4-dihydroxy-2,6-dimethylphenyl)-3-(N'-ethylcarbamimidoyl)urea (PubChem CID 88689156) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(3,4-dihydroxy-2,6-dimethylphenyl)-3-(N'-ethylcarbamimidoyl)urea.

Molecular Properties

Compound Name1-(3,4-dihydroxy-2,6-dimethylphenyl)-3-(N'-ethylcarbamimidoyl)urea
PubChem CID88689156
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-(3,4-dihydroxy-2,6-dimethylphenyl)-3-(N'-ethylcarbamimidoyl)urea
SMILESCC/N=C(\N)NC(=O)Nc1c(C)cc(O)c(O)c1C
InChIInChI=1S/C12H18N4O3/c1-4-14-11(13)16-12(19)15-9-6(2)5-8(17)10(18)7(9)3/h5,17-18H,4H2,1-3H3,(H4,13,14,15,16,19)
InChIKeyQFSGEWXTNAAEBT-UHFFFAOYSA-N
XLogP1.17
TPSA119.97 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.17
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-dihydroxy-2,6-dimethylphenyl)-3-(N'-ethylcarbamimidoyl)urea?
The IUPAC name of 1-(3,4-dihydroxy-2,6-dimethylphenyl)-3-(N'-ethylcarbamimidoyl)urea (CID 88689156) is 1-(3,4-dihydroxy-2,6-dimethylphenyl)-3-(N'-ethylcarbamimidoyl)urea.
What is the SMILES notation for 1-(3,4-dihydroxy-2,6-dimethylphenyl)-3-(N'-ethylcarbamimidoyl)urea?
The canonical SMILES for 1-(3,4-dihydroxy-2,6-dimethylphenyl)-3-(N'-ethylcarbamimidoyl)urea is CC/N=C(\N)NC(=O)Nc1c(C)cc(O)c(O)c1C.
What is the InChIKey of 1-(3,4-dihydroxy-2,6-dimethylphenyl)-3-(N'-ethylcarbamimidoyl)urea?
The InChIKey is QFSGEWXTNAAEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-4-14-11(13)16-12(19)15-9-6(2)5-8(17)10(18)7(9)3/h5,17-18H,4H2,1-3H3,(H4,13,14,15,16,19).
What are the key properties of 1-(3,4-dihydroxy-2,6-dimethylphenyl)-3-(N'-ethylcarbamimidoyl)urea?
1-(3,4-dihydroxy-2,6-dimethylphenyl)-3-(N'-ethylcarbamimidoyl)urea has a molecular weight of 266.30 g/mol, XLogP of 1.17, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxy-2,6-dimethylphenyl)-3-(N'-ethylcarbamimidoyl)urea is sourced from PubChem (CID 88689156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).