3-[(carbamoylamino)methyl]-1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1-methylurea

C9H19N9O2 — CID 146303627

IUPAC3-[(carbamoylamino)methyl]-1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1-methylurea
SMILESCNCN(CN(C)C(=O)NCNC(N)=O)/C(N)=N/C#N
InChIInChI=1S/C9H19N9O2/c1-13-5-18(7(11)14-3-10)6-17(2)9(20)16-4-15-8(12)19/h13H,4-6H2,1-2H3,(H2,11,14)(H,16,20)(H3,12,15,19)
InChIKeyICDHUPYEOVGVGK-UHFFFAOYSA-N
MW285.31 g/mol
LogP-2.51
Rot. Bonds6

About 3-[(carbamoylamino)methyl]-1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1-methylurea

3-[(carbamoylamino)methyl]-1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1-methylurea (PubChem CID 146303627) has the molecular formula C9H19N9O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-[(carbamoylamino)methyl]-1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[(carbamoylamino)methyl]-1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1-methylurea
PubChem CID146303627
Molecular FormulaC9H19N9O2
Molecular Weight285.31 g/mol
Exact Mass285.17
IUPAC Name3-[(carbamoylamino)methyl]-1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1-methylurea
SMILESCNCN(CN(C)C(=O)NCNC(N)=O)/C(N)=N/C#N
InChIInChI=1S/C9H19N9O2/c1-13-5-18(7(11)14-3-10)6-17(2)9(20)16-4-15-8(12)19/h13H,4-6H2,1-2H3,(H2,11,14)(H,16,20)(H3,12,15,19)
InChIKeyICDHUPYEOVGVGK-UHFFFAOYSA-N
XLogP-2.51
TPSA164.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 5-2.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

Analyze 3-[(carbamoylamino)methyl]-1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1-methylurea 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 3-[(carbamoylamino)methyl]-1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1-methylurea?
The IUPAC name of 3-[(carbamoylamino)methyl]-1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1-methylurea (CID 146303627) is 3-[(carbamoylamino)methyl]-1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1-methylurea.
What is the SMILES notation for 3-[(carbamoylamino)methyl]-1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1-methylurea?
The canonical SMILES for 3-[(carbamoylamino)methyl]-1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1-methylurea is CNCN(CN(C)C(=O)NCNC(N)=O)/C(N)=N/C#N.
What is the InChIKey of 3-[(carbamoylamino)methyl]-1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1-methylurea?
The InChIKey is ICDHUPYEOVGVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N9O2/c1-13-5-18(7(11)14-3-10)6-17(2)9(20)16-4-15-8(12)19/h13H,4-6H2,1-2H3,(H2,11,14)(H,16,20)(H3,12,15,19).
What are the key properties of 3-[(carbamoylamino)methyl]-1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1-methylurea?
3-[(carbamoylamino)methyl]-1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1-methylurea has a molecular weight of 285.31 g/mol, XLogP of -2.51, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(carbamoylamino)methyl]-1-[[(N'-cyanocarbamimidoyl)-(methylaminomethyl)amino]methyl]-1-methylurea is sourced from PubChem (CID 146303627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).