(1-methoxybutan-2-ylideneamino)urea

C6H13N3O2 — CID 77037493

IUPAC(1-methoxybutan-2-ylideneamino)urea
SMILESCCC(COC)=NNC(N)=O
InChIInChI=1S/C6H13N3O2/c1-3-5(4-11-2)8-9-6(7)10/h3-4H2,1-2H3,(H3,7,9,10)
InChIKeyPKOXNICTZJDXRY-UHFFFAOYSA-N
MW159.19 g/mol
LogP0.07
Rot. Bonds4

About (1-methoxybutan-2-ylideneamino)urea

(1-methoxybutan-2-ylideneamino)urea (PubChem CID 77037493) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is (1-methoxybutan-2-ylideneamino)urea.

Molecular Properties

Compound Name(1-methoxybutan-2-ylideneamino)urea
PubChem CID77037493
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Name(1-methoxybutan-2-ylideneamino)urea
SMILESCCC(COC)=NNC(N)=O
InChIInChI=1S/C6H13N3O2/c1-3-5(4-11-2)8-9-6(7)10/h3-4H2,1-2H3,(H3,7,9,10)
InChIKeyPKOXNICTZJDXRY-UHFFFAOYSA-N
XLogP0.07
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxybutan-2-ylideneamino)urea?
The IUPAC name of (1-methoxybutan-2-ylideneamino)urea (CID 77037493) is (1-methoxybutan-2-ylideneamino)urea.
What is the SMILES notation for (1-methoxybutan-2-ylideneamino)urea?
The canonical SMILES for (1-methoxybutan-2-ylideneamino)urea is CCC(COC)=NNC(N)=O.
What is the InChIKey of (1-methoxybutan-2-ylideneamino)urea?
The InChIKey is PKOXNICTZJDXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2/c1-3-5(4-11-2)8-9-6(7)10/h3-4H2,1-2H3,(H3,7,9,10).
What are the key properties of (1-methoxybutan-2-ylideneamino)urea?
(1-methoxybutan-2-ylideneamino)urea has a molecular weight of 159.19 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxybutan-2-ylideneamino)urea is sourced from PubChem (CID 77037493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).