1-carbamimidoyl-1-(3,4-dihydroxy-2,6-dimethylphenyl)urea

C10H14N4O3 — CID 54414040

IUPAC1-carbamimidoyl-1-(3,4-dihydroxy-2,6-dimethylphenyl)urea
SMILES[H]/N=C(\N)N(C(N)=O)c1c(C)cc(O)c(O)c1C
InChIInChI=1S/C10H14N4O3/c1-4-3-6(15)8(16)5(2)7(4)14(9(11)12)10(13)17/h3,15-16H,1-2H3,(H3,11,12)(H2,13,17)
InChIKeyVWCQXOKWHRJEGT-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.49
Rot. Bonds1

About 1-carbamimidoyl-1-(3,4-dihydroxy-2,6-dimethylphenyl)urea

1-carbamimidoyl-1-(3,4-dihydroxy-2,6-dimethylphenyl)urea (PubChem CID 54414040) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 1-carbamimidoyl-1-(3,4-dihydroxy-2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-carbamimidoyl-1-(3,4-dihydroxy-2,6-dimethylphenyl)urea
PubChem CID54414040
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name1-carbamimidoyl-1-(3,4-dihydroxy-2,6-dimethylphenyl)urea
SMILES[H]/N=C(\N)N(C(N)=O)c1c(C)cc(O)c(O)c1C
InChIInChI=1S/C10H14N4O3/c1-4-3-6(15)8(16)5(2)7(4)14(9(11)12)10(13)17/h3,15-16H,1-2H3,(H3,11,12)(H2,13,17)
InChIKeyVWCQXOKWHRJEGT-UHFFFAOYSA-N
XLogP0.49
TPSA136.66 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.49
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': '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-dihydroxy-2,6-dimethylphenyl)urea?
The IUPAC name of 1-carbamimidoyl-1-(3,4-dihydroxy-2,6-dimethylphenyl)urea (CID 54414040) is 1-carbamimidoyl-1-(3,4-dihydroxy-2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-carbamimidoyl-1-(3,4-dihydroxy-2,6-dimethylphenyl)urea?
The canonical SMILES for 1-carbamimidoyl-1-(3,4-dihydroxy-2,6-dimethylphenyl)urea is [H]/N=C(\N)N(C(N)=O)c1c(C)cc(O)c(O)c1C.
What is the InChIKey of 1-carbamimidoyl-1-(3,4-dihydroxy-2,6-dimethylphenyl)urea?
The InChIKey is VWCQXOKWHRJEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-4-3-6(15)8(16)5(2)7(4)14(9(11)12)10(13)17/h3,15-16H,1-2H3,(H3,11,12)(H2,13,17).
What are the key properties of 1-carbamimidoyl-1-(3,4-dihydroxy-2,6-dimethylphenyl)urea?
1-carbamimidoyl-1-(3,4-dihydroxy-2,6-dimethylphenyl)urea has a molecular weight of 238.25 g/mol, XLogP of 0.49, 1 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-1-(3,4-dihydroxy-2,6-dimethylphenyl)urea is sourced from PubChem (CID 54414040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).