1-amino-3-[(propan-2-ylideneamino)oxymethyl]urea

C5H12N4O2 — CID 45122753

IUPAC1-amino-3-[(propan-2-ylideneamino)oxymethyl]urea
SMILESCC(C)=NOCNC(=O)NN
InChIInChI=1S/C5H12N4O2/c1-4(2)9-11-3-7-5(10)8-6/h3,6H2,1-2H3,(H2,7,8,10)
InChIKeyLHCUMENQCXCHNT-UHFFFAOYSA-N
MW160.18 g/mol
LogP-0.47
Rot. Bonds3

About 1-amino-3-[(propan-2-ylideneamino)oxymethyl]urea

1-amino-3-[(propan-2-ylideneamino)oxymethyl]urea (PubChem CID 45122753) has the molecular formula C5H12N4O2 and a molecular weight of 160.18 g/mol. Its IUPAC name is 1-amino-3-[(propan-2-ylideneamino)oxymethyl]urea.

Molecular Properties

Compound Name1-amino-3-[(propan-2-ylideneamino)oxymethyl]urea
PubChem CID45122753
Molecular FormulaC5H12N4O2
Molecular Weight160.18 g/mol
Exact Mass160.10
IUPAC Name1-amino-3-[(propan-2-ylideneamino)oxymethyl]urea
SMILESCC(C)=NOCNC(=O)NN
InChIInChI=1S/C5H12N4O2/c1-4(2)9-11-3-7-5(10)8-6/h3,6H2,1-2H3,(H2,7,8,10)
InChIKeyLHCUMENQCXCHNT-UHFFFAOYSA-N
XLogP-0.47
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(propan-2-ylideneamino)oxymethyl]urea?
The IUPAC name of 1-amino-3-[(propan-2-ylideneamino)oxymethyl]urea (CID 45122753) is 1-amino-3-[(propan-2-ylideneamino)oxymethyl]urea.
What is the SMILES notation for 1-amino-3-[(propan-2-ylideneamino)oxymethyl]urea?
The canonical SMILES for 1-amino-3-[(propan-2-ylideneamino)oxymethyl]urea is CC(C)=NOCNC(=O)NN.
What is the InChIKey of 1-amino-3-[(propan-2-ylideneamino)oxymethyl]urea?
The InChIKey is LHCUMENQCXCHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N4O2/c1-4(2)9-11-3-7-5(10)8-6/h3,6H2,1-2H3,(H2,7,8,10).
What are the key properties of 1-amino-3-[(propan-2-ylideneamino)oxymethyl]urea?
1-amino-3-[(propan-2-ylideneamino)oxymethyl]urea has a molecular weight of 160.18 g/mol, XLogP of -0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(propan-2-ylideneamino)oxymethyl]urea is sourced from PubChem (CID 45122753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).