1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1,3-dimethylurea

C8H17N7O — CID 138749200

IUPAC1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1,3-dimethylurea
SMILESCNCN(CN(C)C(=O)NC)/C(N)=N/C#N
InChIInChI=1S/C8H17N7O/c1-11-5-15(7(10)13-4-9)6-14(3)8(16)12-2/h11H,5-6H2,1-3H3,(H2,10,13)(H,12,16)
InChIKeyYIJUUMWCPZZDNE-UHFFFAOYSA-N
MW227.27 g/mol
LogP-1.51
Rot. Bonds4

About 1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1,3-dimethylurea

1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1,3-dimethylurea (PubChem CID 138749200) has the molecular formula C8H17N7O and a molecular weight of 227.27 g/mol. Its IUPAC name is 1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1,3-dimethylurea
PubChem CID138749200
Molecular FormulaC8H17N7O
Molecular Weight227.27 g/mol
Exact Mass227.15
IUPAC Name1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1,3-dimethylurea
SMILESCNCN(CN(C)C(=O)NC)/C(N)=N/C#N
InChIInChI=1S/C8H17N7O/c1-11-5-15(7(10)13-4-9)6-14(3)8(16)12-2/h11H,5-6H2,1-3H3,(H2,10,13)(H,12,16)
InChIKeyYIJUUMWCPZZDNE-UHFFFAOYSA-N
XLogP-1.51
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1,3-dimethylurea?
The IUPAC name of 1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1,3-dimethylurea (CID 138749200) is 1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1,3-dimethylurea.
What is the SMILES notation for 1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1,3-dimethylurea?
The canonical SMILES for 1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1,3-dimethylurea is CNCN(CN(C)C(=O)NC)/C(N)=N/C#N.
What is the InChIKey of 1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1,3-dimethylurea?
The InChIKey is YIJUUMWCPZZDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N7O/c1-11-5-15(7(10)13-4-9)6-14(3)8(16)12-2/h11H,5-6H2,1-3H3,(H2,10,13)(H,12,16).
What are the key properties of 1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1,3-dimethylurea?
1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1,3-dimethylurea has a molecular weight of 227.27 g/mol, XLogP of -1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1,3-dimethylurea is sourced from PubChem (CID 138749200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).