2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea

C10H13N5O2 — CID 83116991

IUPAC2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea
SMILESNC(=O)NCCNc1nc2ccc(N)cc2o1
InChIInChI=1S/C10H13N5O2/c11-6-1-2-7-8(5-6)17-10(15-7)14-4-3-13-9(12)16/h1-2,5H,3-4,11H2,(H,14,15)(H3,12,13,16)
InChIKeyMRAITOOYOWXCGL-UHFFFAOYSA-N
MW235.25 g/mol
LogP0.49
Rot. Bonds4

About 2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea

2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea (PubChem CID 83116991) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea.

Molecular Properties

Compound Name2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea
PubChem CID83116991
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea
SMILESNC(=O)NCCNc1nc2ccc(N)cc2o1
InChIInChI=1S/C10H13N5O2/c11-6-1-2-7-8(5-6)17-10(15-7)14-4-3-13-9(12)16/h1-2,5H,3-4,11H2,(H,14,15)(H3,12,13,16)
InChIKeyMRAITOOYOWXCGL-UHFFFAOYSA-N
XLogP0.49
TPSA119.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea?
The IUPAC name of 2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea (CID 83116991) is 2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea.
What is the SMILES notation for 2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea?
The canonical SMILES for 2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea is NC(=O)NCCNc1nc2ccc(N)cc2o1.
What is the InChIKey of 2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea?
The InChIKey is MRAITOOYOWXCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c11-6-1-2-7-8(5-6)17-10(15-7)14-4-3-13-9(12)16/h1-2,5H,3-4,11H2,(H,14,15)(H3,12,13,16).
What are the key properties of 2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea?
2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea has a molecular weight of 235.25 g/mol, XLogP of 0.49, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea is sourced from PubChem (CID 83116991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).