1,3-diamino-1-(2-iodo-3-methylphenyl)urea

C8H11IN4O — CID 155217850

IUPAC1,3-diamino-1-(2-iodo-3-methylphenyl)urea
SMILESCc1cccc(N(N)C(=O)NN)c1I
InChIInChI=1S/C8H11IN4O/c1-5-3-2-4-6(7(5)9)13(11)8(14)12-10/h2-4H,10-11H2,1H3,(H,12,14)
InChIKeyVWNGNLOAGYCJMW-UHFFFAOYSA-N
MW306.11 g/mol
LogP0.86
Rot. Bonds1

About 1,3-diamino-1-(2-iodo-3-methylphenyl)urea

1,3-diamino-1-(2-iodo-3-methylphenyl)urea (PubChem CID 155217850) has the molecular formula C8H11IN4O and a molecular weight of 306.11 g/mol. Its IUPAC name is 1,3-diamino-1-(2-iodo-3-methylphenyl)urea.

Molecular Properties

Compound Name1,3-diamino-1-(2-iodo-3-methylphenyl)urea
PubChem CID155217850
Molecular FormulaC8H11IN4O
Molecular Weight306.11 g/mol
Exact Mass306.00
IUPAC Name1,3-diamino-1-(2-iodo-3-methylphenyl)urea
SMILESCc1cccc(N(N)C(=O)NN)c1I
InChIInChI=1S/C8H11IN4O/c1-5-3-2-4-6(7(5)9)13(11)8(14)12-10/h2-4H,10-11H2,1H3,(H,12,14)
InChIKeyVWNGNLOAGYCJMW-UHFFFAOYSA-N
XLogP0.86
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.11
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-(2-iodo-3-methylphenyl)urea?
The IUPAC name of 1,3-diamino-1-(2-iodo-3-methylphenyl)urea (CID 155217850) is 1,3-diamino-1-(2-iodo-3-methylphenyl)urea.
What is the SMILES notation for 1,3-diamino-1-(2-iodo-3-methylphenyl)urea?
The canonical SMILES for 1,3-diamino-1-(2-iodo-3-methylphenyl)urea is Cc1cccc(N(N)C(=O)NN)c1I.
What is the InChIKey of 1,3-diamino-1-(2-iodo-3-methylphenyl)urea?
The InChIKey is VWNGNLOAGYCJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN4O/c1-5-3-2-4-6(7(5)9)13(11)8(14)12-10/h2-4H,10-11H2,1H3,(H,12,14).
What are the key properties of 1,3-diamino-1-(2-iodo-3-methylphenyl)urea?
1,3-diamino-1-(2-iodo-3-methylphenyl)urea has a molecular weight of 306.11 g/mol, XLogP of 0.86, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-(2-iodo-3-methylphenyl)urea is sourced from PubChem (CID 155217850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).