(butan-2-ylideneamino)urea

C5H11N3O — CID 12213

IUPAC(butan-2-ylideneamino)urea
SMILESCCC(C)=NNC(N)=O
InChIInChI=1S/C5H11N3O/c1-3-4(2)7-8-5(6)9/h3H2,1-2H3,(H3,6,8,9)
InChIKeyTYLYPMBEMALHLV-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.44
Rot. Bonds2

About (butan-2-ylideneamino)urea

(butan-2-ylideneamino)urea (PubChem CID 12213) has the molecular formula C5H11N3O and a molecular weight of 129.16 g/mol. Its IUPAC name is (butan-2-ylideneamino)urea.

Molecular Properties

Compound Name(butan-2-ylideneamino)urea
PubChem CID12213
Molecular FormulaC5H11N3O
Molecular Weight129.16 g/mol
Exact Mass129.09
IUPAC Name(butan-2-ylideneamino)urea
SMILESCCC(C)=NNC(N)=O
InChIInChI=1S/C5H11N3O/c1-3-4(2)7-8-5(6)9/h3H2,1-2H3,(H3,6,8,9)
InChIKeyTYLYPMBEMALHLV-UHFFFAOYSA-N
XLogP0.44
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

Acetone semicarbazone
CID 66965
Cyclohexanone, semicarbazone
CID 15320
(Butan-2-ylideneamino)urea
CID 5324390
2-(1-Methylheptylidene)hydrazinecarboxamide
CID 5385518
1-(4-Methyl-2-pentylidene)semicarbazide
CID 4285664
2-Cyclopentylidenehydrazinecarboxamide
CID 230306
[(Z)-butan-2-ylideneamino]urea
CID 5324285
3-Pentanone, semicarbazone
CID 231362
[(Z)-heptan-3-ylideneamino]urea
CID 6014846
Hydrazinecarboxamide, 2-(1-methylhexylidene)-
CID 5385428
Methyl n-propyl ketone semicarbazone
CID 264640
2-Hexanone, semicarbazone
CID 5385760

Frequently Asked Questions

What is the IUPAC name of (butan-2-ylideneamino)urea?
The IUPAC name of (butan-2-ylideneamino)urea (CID 12213) is (butan-2-ylideneamino)urea.
What is the SMILES notation for (butan-2-ylideneamino)urea?
The canonical SMILES for (butan-2-ylideneamino)urea is CCC(C)=NNC(N)=O.
What is the InChIKey of (butan-2-ylideneamino)urea?
The InChIKey is TYLYPMBEMALHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O/c1-3-4(2)7-8-5(6)9/h3H2,1-2H3,(H3,6,8,9).
What are the key properties of (butan-2-ylideneamino)urea?
(butan-2-ylideneamino)urea has a molecular weight of 129.16 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (butan-2-ylideneamino)urea is sourced from PubChem (CID 12213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).