1-deuterio-3-[(methyldiazenyl)methyl]urea

C3H8N4O — CID 58914092

IUPAC1-deuterio-3-[(methyldiazenyl)methyl]urea
SMILES[2H]NC(=O)NC/N=N/C
InChIInChI=1S/C3H8N4O/c1-5-7-2-6-3(4)8/h2H2,1H3,(H3,4,6,8)/b7-5+/i/hD
InChIKeyRBEVSQUPIDTYMS-BXJBWAMOSA-N
MW117.13 g/mol
LogP-0.31
Rot. Bonds2

About 1-deuterio-3-[(methyldiazenyl)methyl]urea

1-deuterio-3-[(methyldiazenyl)methyl]urea (PubChem CID 58914092) has the molecular formula C3H8N4O and a molecular weight of 117.13 g/mol. Its IUPAC name is 1-deuterio-3-[(methyldiazenyl)methyl]urea.

Molecular Properties

Compound Name1-deuterio-3-[(methyldiazenyl)methyl]urea
PubChem CID58914092
Molecular FormulaC3H8N4O
Molecular Weight117.13 g/mol
Exact Mass117.08
IUPAC Name1-deuterio-3-[(methyldiazenyl)methyl]urea
SMILES[2H]NC(=O)NC/N=N/C
InChIInChI=1S/C3H8N4O/c1-5-7-2-6-3(4)8/h2H2,1H3,(H3,4,6,8)/b7-5+/i/hD
InChIKeyRBEVSQUPIDTYMS-BXJBWAMOSA-N
XLogP-0.31
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.13
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 1-deuterio-3-[(methyldiazenyl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-3-[(methyldiazenyl)methyl]urea?
The IUPAC name of 1-deuterio-3-[(methyldiazenyl)methyl]urea (CID 58914092) is 1-deuterio-3-[(methyldiazenyl)methyl]urea.
What is the SMILES notation for 1-deuterio-3-[(methyldiazenyl)methyl]urea?
The canonical SMILES for 1-deuterio-3-[(methyldiazenyl)methyl]urea is [2H]NC(=O)NC/N=N/C.
What is the InChIKey of 1-deuterio-3-[(methyldiazenyl)methyl]urea?
The InChIKey is RBEVSQUPIDTYMS-BXJBWAMOSA-N. The full InChI is InChI=1S/C3H8N4O/c1-5-7-2-6-3(4)8/h2H2,1H3,(H3,4,6,8)/b7-5+/i/hD.
What are the key properties of 1-deuterio-3-[(methyldiazenyl)methyl]urea?
1-deuterio-3-[(methyldiazenyl)methyl]urea has a molecular weight of 117.13 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-3-[(methyldiazenyl)methyl]urea is sourced from PubChem (CID 58914092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).