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

C8H17N9O2 — CID 146303629

IUPAC1-[[aminomethyl-(N'-cyanocarbamimidoyl)amino]methyl]-3-[(carbamoylamino)methyl]-1-methylurea
SMILESCN(CN(CN)/C(N)=N/C#N)C(=O)NCNC(N)=O
InChIInChI=1S/C8H17N9O2/c1-16(8(19)15-4-14-7(12)18)5-17(3-10)6(11)13-2-9/h3-5,10H2,1H3,(H2,11,13)(H,15,19)(H3,12,14,18)
InChIKeyJLOYEVQHDKDDOP-UHFFFAOYSA-N
MW271.29 g/mol
LogP-2.77
Rot. Bonds5

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

1-[[aminomethyl-(N'-cyanocarbamimidoyl)amino]methyl]-3-[(carbamoylamino)methyl]-1-methylurea (PubChem CID 146303629) has the molecular formula C8H17N9O2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 1-[[aminomethyl-(N'-cyanocarbamimidoyl)amino]methyl]-3-[(carbamoylamino)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[[aminomethyl-(N'-cyanocarbamimidoyl)amino]methyl]-3-[(carbamoylamino)methyl]-1-methylurea
PubChem CID146303629
Molecular FormulaC8H17N9O2
Molecular Weight271.29 g/mol
Exact Mass271.15
IUPAC Name1-[[aminomethyl-(N'-cyanocarbamimidoyl)amino]methyl]-3-[(carbamoylamino)methyl]-1-methylurea
SMILESCN(CN(CN)/C(N)=N/C#N)C(=O)NCNC(N)=O
InChIInChI=1S/C8H17N9O2/c1-16(8(19)15-4-14-7(12)18)5-17(3-10)6(11)13-2-9/h3-5,10H2,1H3,(H2,11,13)(H,15,19)(H3,12,14,18)
InChIKeyJLOYEVQHDKDDOP-UHFFFAOYSA-N
XLogP-2.77
TPSA178.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 5-2.77
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[aminomethyl-(N'-cyanocarbamimidoyl)amino]methyl]-3-[(carbamoylamino)methyl]-1-methylurea?
The IUPAC name of 1-[[aminomethyl-(N'-cyanocarbamimidoyl)amino]methyl]-3-[(carbamoylamino)methyl]-1-methylurea (CID 146303629) is 1-[[aminomethyl-(N'-cyanocarbamimidoyl)amino]methyl]-3-[(carbamoylamino)methyl]-1-methylurea.
What is the SMILES notation for 1-[[aminomethyl-(N'-cyanocarbamimidoyl)amino]methyl]-3-[(carbamoylamino)methyl]-1-methylurea?
The canonical SMILES for 1-[[aminomethyl-(N'-cyanocarbamimidoyl)amino]methyl]-3-[(carbamoylamino)methyl]-1-methylurea is CN(CN(CN)/C(N)=N/C#N)C(=O)NCNC(N)=O.
What is the InChIKey of 1-[[aminomethyl-(N'-cyanocarbamimidoyl)amino]methyl]-3-[(carbamoylamino)methyl]-1-methylurea?
The InChIKey is JLOYEVQHDKDDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N9O2/c1-16(8(19)15-4-14-7(12)18)5-17(3-10)6(11)13-2-9/h3-5,10H2,1H3,(H2,11,13)(H,15,19)(H3,12,14,18).
What are the key properties of 1-[[aminomethyl-(N'-cyanocarbamimidoyl)amino]methyl]-3-[(carbamoylamino)methyl]-1-methylurea?
1-[[aminomethyl-(N'-cyanocarbamimidoyl)amino]methyl]-3-[(carbamoylamino)methyl]-1-methylurea has a molecular weight of 271.29 g/mol, XLogP of -2.77, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[aminomethyl-(N'-cyanocarbamimidoyl)amino]methyl]-3-[(carbamoylamino)methyl]-1-methylurea is sourced from PubChem (CID 146303629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).