1-carbamimidoyl-1-(3,4,5-trihydroxyphenyl)urea

C8H10N4O4 — CID 18518478

IUPAC1-carbamimidoyl-1-(3,4,5-trihydroxyphenyl)urea
SMILES[H]/N=C(\N)N(C(N)=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H10N4O4/c9-7(10)12(8(11)16)3-1-4(13)6(15)5(14)2-3/h1-2,13-15H,(H3,9,10)(H2,11,16)
InChIKeyVVHCRVYPQILSEA-UHFFFAOYSA-N
MW226.19 g/mol
LogP-0.42
Rot. Bonds1

About 1-carbamimidoyl-1-(3,4,5-trihydroxyphenyl)urea

1-carbamimidoyl-1-(3,4,5-trihydroxyphenyl)urea (PubChem CID 18518478) has the molecular formula C8H10N4O4 and a molecular weight of 226.19 g/mol. Its IUPAC name is 1-carbamimidoyl-1-(3,4,5-trihydroxyphenyl)urea.

Molecular Properties

Compound Name1-carbamimidoyl-1-(3,4,5-trihydroxyphenyl)urea
PubChem CID18518478
Molecular FormulaC8H10N4O4
Molecular Weight226.19 g/mol
Exact Mass226.07
IUPAC Name1-carbamimidoyl-1-(3,4,5-trihydroxyphenyl)urea
SMILES[H]/N=C(\N)N(C(N)=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H10N4O4/c9-7(10)12(8(11)16)3-1-4(13)6(15)5(14)2-3/h1-2,13-15H,(H3,9,10)(H2,11,16)
InChIKeyVVHCRVYPQILSEA-UHFFFAOYSA-N
XLogP-0.42
TPSA156.89 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.19
LogP ≤ 5-0.42
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': '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-carbamimidoyl-1-(3,4,5-trihydroxyphenyl)urea?
The IUPAC name of 1-carbamimidoyl-1-(3,4,5-trihydroxyphenyl)urea (CID 18518478) is 1-carbamimidoyl-1-(3,4,5-trihydroxyphenyl)urea.
What is the SMILES notation for 1-carbamimidoyl-1-(3,4,5-trihydroxyphenyl)urea?
The canonical SMILES for 1-carbamimidoyl-1-(3,4,5-trihydroxyphenyl)urea is [H]/N=C(\N)N(C(N)=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 1-carbamimidoyl-1-(3,4,5-trihydroxyphenyl)urea?
The InChIKey is VVHCRVYPQILSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O4/c9-7(10)12(8(11)16)3-1-4(13)6(15)5(14)2-3/h1-2,13-15H,(H3,9,10)(H2,11,16).
What are the key properties of 1-carbamimidoyl-1-(3,4,5-trihydroxyphenyl)urea?
1-carbamimidoyl-1-(3,4,5-trihydroxyphenyl)urea has a molecular weight of 226.19 g/mol, XLogP of -0.42, 1 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-1-(3,4,5-trihydroxyphenyl)urea is sourced from PubChem (CID 18518478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).