3-[(E)-1H-imidazol-5-ylmethylideneamino]-1,1-dimethylurea

C7H11N5O — CID 137262438

IUPAC3-[(E)-1H-imidazol-5-ylmethylideneamino]-1,1-dimethylurea
SMILESCN(C)C(=O)N/N=C/c1cnc[nH]1
InChIInChI=1S/C7H11N5O/c1-12(2)7(13)11-10-4-6-3-8-5-9-6/h3-5H,1-2H3,(H,8,9)(H,11,13)/b10-4+
InChIKeyXAPBJBVTDSEQEU-ONNFQVAWSA-N
MW181.20 g/mol
LogP0.01
Rot. Bonds2

About 3-[(E)-1H-imidazol-5-ylmethylideneamino]-1,1-dimethylurea

3-[(E)-1H-imidazol-5-ylmethylideneamino]-1,1-dimethylurea (PubChem CID 137262438) has the molecular formula C7H11N5O and a molecular weight of 181.20 g/mol. Its IUPAC name is 3-[(E)-1H-imidazol-5-ylmethylideneamino]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(E)-1H-imidazol-5-ylmethylideneamino]-1,1-dimethylurea
PubChem CID137262438
Molecular FormulaC7H11N5O
Molecular Weight181.20 g/mol
Exact Mass181.10
IUPAC Name3-[(E)-1H-imidazol-5-ylmethylideneamino]-1,1-dimethylurea
SMILESCN(C)C(=O)N/N=C/c1cnc[nH]1
InChIInChI=1S/C7H11N5O/c1-12(2)7(13)11-10-4-6-3-8-5-9-6/h3-5H,1-2H3,(H,8,9)(H,11,13)/b10-4+
InChIKeyXAPBJBVTDSEQEU-ONNFQVAWSA-N
XLogP0.01
TPSA73.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 50.01
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 3-[(E)-1H-imidazol-5-ylmethylideneamino]-1,1-dimethylurea?
The IUPAC name of 3-[(E)-1H-imidazol-5-ylmethylideneamino]-1,1-dimethylurea (CID 137262438) is 3-[(E)-1H-imidazol-5-ylmethylideneamino]-1,1-dimethylurea.
What is the SMILES notation for 3-[(E)-1H-imidazol-5-ylmethylideneamino]-1,1-dimethylurea?
The canonical SMILES for 3-[(E)-1H-imidazol-5-ylmethylideneamino]-1,1-dimethylurea is CN(C)C(=O)N/N=C/c1cnc[nH]1.
What is the InChIKey of 3-[(E)-1H-imidazol-5-ylmethylideneamino]-1,1-dimethylurea?
The InChIKey is XAPBJBVTDSEQEU-ONNFQVAWSA-N. The full InChI is InChI=1S/C7H11N5O/c1-12(2)7(13)11-10-4-6-3-8-5-9-6/h3-5H,1-2H3,(H,8,9)(H,11,13)/b10-4+.
What are the key properties of 3-[(E)-1H-imidazol-5-ylmethylideneamino]-1,1-dimethylurea?
3-[(E)-1H-imidazol-5-ylmethylideneamino]-1,1-dimethylurea has a molecular weight of 181.20 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1H-imidazol-5-ylmethylideneamino]-1,1-dimethylurea is sourced from PubChem (CID 137262438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).