1-[(cyanoamino)methyl]-3-methylurea

C4H8N4O — CID 146416356

IUPAC1-[(cyanoamino)methyl]-3-methylurea
SMILESCNC(=O)NCNC#N
InChIInChI=1S/C4H8N4O/c1-6-4(9)8-3-7-2-5/h7H,3H2,1H3,(H2,6,8,9)
InChIKeyFPESAPZEZUXKTK-UHFFFAOYSA-N
MW128.13 g/mol
LogP-1.06
Rot. Bonds2

About 1-[(cyanoamino)methyl]-3-methylurea

1-[(cyanoamino)methyl]-3-methylurea (PubChem CID 146416356) has the molecular formula C4H8N4O and a molecular weight of 128.13 g/mol. Its IUPAC name is 1-[(cyanoamino)methyl]-3-methylurea.

Molecular Properties

Compound Name1-[(cyanoamino)methyl]-3-methylurea
PubChem CID146416356
Molecular FormulaC4H8N4O
Molecular Weight128.13 g/mol
Exact Mass128.07
IUPAC Name1-[(cyanoamino)methyl]-3-methylurea
SMILESCNC(=O)NCNC#N
InChIInChI=1S/C4H8N4O/c1-6-4(9)8-3-7-2-5/h7H,3H2,1H3,(H2,6,8,9)
InChIKeyFPESAPZEZUXKTK-UHFFFAOYSA-N
XLogP-1.06
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(cyanoamino)methyl]-3-methylurea?
The IUPAC name of 1-[(cyanoamino)methyl]-3-methylurea (CID 146416356) is 1-[(cyanoamino)methyl]-3-methylurea.
What is the SMILES notation for 1-[(cyanoamino)methyl]-3-methylurea?
The canonical SMILES for 1-[(cyanoamino)methyl]-3-methylurea is CNC(=O)NCNC#N.
What is the InChIKey of 1-[(cyanoamino)methyl]-3-methylurea?
The InChIKey is FPESAPZEZUXKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4O/c1-6-4(9)8-3-7-2-5/h7H,3H2,1H3,(H2,6,8,9).
What are the key properties of 1-[(cyanoamino)methyl]-3-methylurea?
1-[(cyanoamino)methyl]-3-methylurea has a molecular weight of 128.13 g/mol, XLogP of -1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(cyanoamino)methyl]-3-methylurea is sourced from PubChem (CID 146416356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).