1-amino-3-[(4-methoxy-1-benzofuran-2-yl)amino]urea

C10H12N4O3 — CID 22729241

IUPAC1-amino-3-[(4-methoxy-1-benzofuran-2-yl)amino]urea
SMILESCOc1cccc2oc(NNC(=O)NN)cc12
InChIInChI=1S/C10H12N4O3/c1-16-7-3-2-4-8-6(7)5-9(17-8)13-14-10(15)12-11/h2-5,13H,11H2,1H3,(H2,12,14,15)
InChIKeyCXAVSVRLSQHLFS-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.94
Rot. Bonds3

About 1-amino-3-[(4-methoxy-1-benzofuran-2-yl)amino]urea

1-amino-3-[(4-methoxy-1-benzofuran-2-yl)amino]urea (PubChem CID 22729241) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 1-amino-3-[(4-methoxy-1-benzofuran-2-yl)amino]urea.

Molecular Properties

Compound Name1-amino-3-[(4-methoxy-1-benzofuran-2-yl)amino]urea
PubChem CID22729241
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name1-amino-3-[(4-methoxy-1-benzofuran-2-yl)amino]urea
SMILESCOc1cccc2oc(NNC(=O)NN)cc12
InChIInChI=1S/C10H12N4O3/c1-16-7-3-2-4-8-6(7)5-9(17-8)13-14-10(15)12-11/h2-5,13H,11H2,1H3,(H2,12,14,15)
InChIKeyCXAVSVRLSQHLFS-UHFFFAOYSA-N
XLogP0.94
TPSA101.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-amino-3-[(4-methoxy-1-benzofuran-2-yl)amino]urea?
The IUPAC name of 1-amino-3-[(4-methoxy-1-benzofuran-2-yl)amino]urea (CID 22729241) is 1-amino-3-[(4-methoxy-1-benzofuran-2-yl)amino]urea.
What is the SMILES notation for 1-amino-3-[(4-methoxy-1-benzofuran-2-yl)amino]urea?
The canonical SMILES for 1-amino-3-[(4-methoxy-1-benzofuran-2-yl)amino]urea is COc1cccc2oc(NNC(=O)NN)cc12.
What is the InChIKey of 1-amino-3-[(4-methoxy-1-benzofuran-2-yl)amino]urea?
The InChIKey is CXAVSVRLSQHLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-16-7-3-2-4-8-6(7)5-9(17-8)13-14-10(15)12-11/h2-5,13H,11H2,1H3,(H2,12,14,15).
What are the key properties of 1-amino-3-[(4-methoxy-1-benzofuran-2-yl)amino]urea?
1-amino-3-[(4-methoxy-1-benzofuran-2-yl)amino]urea has a molecular weight of 236.23 g/mol, XLogP of 0.94, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(4-methoxy-1-benzofuran-2-yl)amino]urea is sourced from PubChem (CID 22729241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).