1-(4-amino-1,2,5-oxadiazol-3-yl)-3-(butan-2-ylideneamino)urea

C7H12N6O2 — CID 3736534

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-3-(butan-2-ylideneamino)urea
SMILESCCC(C)=NNC(=O)Nc1nonc1N
InChIInChI=1S/C7H12N6O2/c1-3-4(2)10-11-7(14)9-6-5(8)12-15-13-6/h3H2,1-2H3,(H2,8,12)(H2,9,11,13,14)
InChIKeyQLMXALMJSVKRIC-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.56
Rot. Bonds3

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-3-(butan-2-ylideneamino)urea

1-(4-amino-1,2,5-oxadiazol-3-yl)-3-(butan-2-ylideneamino)urea (PubChem CID 3736534) has the molecular formula C7H12N6O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-3-(butan-2-ylideneamino)urea.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-3-(butan-2-ylideneamino)urea
PubChem CID3736534
Molecular FormulaC7H12N6O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-3-(butan-2-ylideneamino)urea
SMILESCCC(C)=NNC(=O)Nc1nonc1N
InChIInChI=1S/C7H12N6O2/c1-3-4(2)10-11-7(14)9-6-5(8)12-15-13-6/h3H2,1-2H3,(H2,8,12)(H2,9,11,13,14)
InChIKeyQLMXALMJSVKRIC-UHFFFAOYSA-N
XLogP0.56
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(4-amino-1,2,5-oxadiazol-3-yl)-3-(butan-2-ylideneamino)urea?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-3-(butan-2-ylideneamino)urea (CID 3736534) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-3-(butan-2-ylideneamino)urea.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-3-(butan-2-ylideneamino)urea?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-3-(butan-2-ylideneamino)urea is CCC(C)=NNC(=O)Nc1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-3-(butan-2-ylideneamino)urea?
The InChIKey is QLMXALMJSVKRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N6O2/c1-3-4(2)10-11-7(14)9-6-5(8)12-15-13-6/h3H2,1-2H3,(H2,8,12)(H2,9,11,13,14).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-3-(butan-2-ylideneamino)urea?
1-(4-amino-1,2,5-oxadiazol-3-yl)-3-(butan-2-ylideneamino)urea has a molecular weight of 212.21 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-3-(butan-2-ylideneamino)urea is sourced from PubChem (CID 3736534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).