1-butyl-3-(1,2-oxazol-3-yl)urea

C8H13N3O2 — CID 2093645

IUPAC1-butyl-3-(1,2-oxazol-3-yl)urea
SMILESCCCCNC(=O)Nc1ccon1
InChIInChI=1S/C8H13N3O2/c1-2-3-5-9-8(12)10-7-4-6-13-11-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11,12)
InChIKeyKINHBJAJZSTIBS-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.60
Rot. Bonds4

About 1-butyl-3-(1,2-oxazol-3-yl)urea

1-butyl-3-(1,2-oxazol-3-yl)urea (PubChem CID 2093645) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-butyl-3-(1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(1,2-oxazol-3-yl)urea
PubChem CID2093645
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name1-butyl-3-(1,2-oxazol-3-yl)urea
SMILESCCCCNC(=O)Nc1ccon1
InChIInChI=1S/C8H13N3O2/c1-2-3-5-9-8(12)10-7-4-6-13-11-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11,12)
InChIKeyKINHBJAJZSTIBS-UHFFFAOYSA-N
XLogP1.60
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1,2-oxazol-3-yl)urea?
The IUPAC name of 1-butyl-3-(1,2-oxazol-3-yl)urea (CID 2093645) is 1-butyl-3-(1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-butyl-3-(1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-butyl-3-(1,2-oxazol-3-yl)urea is CCCCNC(=O)Nc1ccon1.
What is the InChIKey of 1-butyl-3-(1,2-oxazol-3-yl)urea?
The InChIKey is KINHBJAJZSTIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-2-3-5-9-8(12)10-7-4-6-13-11-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11,12).
What are the key properties of 1-butyl-3-(1,2-oxazol-3-yl)urea?
1-butyl-3-(1,2-oxazol-3-yl)urea has a molecular weight of 183.21 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1,2-oxazol-3-yl)urea is sourced from PubChem (CID 2093645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).