(cyanomethylideneamino)urea

C3H4N4O — CID 72740866

IUPAC(cyanomethylideneamino)urea
SMILESN#CC=NNC(N)=O
InChIInChI=1S/C3H4N4O/c4-1-2-6-7-3(5)8/h2H,(H3,5,7,8)
InChIKeyNNIOMBQNGSNTFH-UHFFFAOYSA-N
MW112.09 g/mol
LogP-0.84
Rot. Bonds1

About (cyanomethylideneamino)urea

(cyanomethylideneamino)urea (PubChem CID 72740866) has the molecular formula C3H4N4O and a molecular weight of 112.09 g/mol. Its IUPAC name is (cyanomethylideneamino)urea.

Molecular Properties

Compound Name(cyanomethylideneamino)urea
PubChem CID72740866
Molecular FormulaC3H4N4O
Molecular Weight112.09 g/mol
Exact Mass112.04
IUPAC Name(cyanomethylideneamino)urea
SMILESN#CC=NNC(N)=O
InChIInChI=1S/C3H4N4O/c4-1-2-6-7-3(5)8/h2H,(H3,5,7,8)
InChIKeyNNIOMBQNGSNTFH-UHFFFAOYSA-N
XLogP-0.84
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.09
LogP ≤ 5-0.84
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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Related Compounds

[(Z)-ethylideneamino]urea
CID 5365245
(2E)-2-Ethylidenhydrazincarboxamid
CID 5381348
(Ethylideneamino)urea
CID 271884
1h-1,2,4,5-Tetrazepin-3-one
CID 129705955
(2-Cyanoethylideneamino)urea
CID 53744572
[(E)-cyanomethylideneamino]urea
CID 14898848
[(E)-2-cyanoethylideneamino]urea
CID 55290553

Frequently Asked Questions

What is the IUPAC name of (cyanomethylideneamino)urea?
The IUPAC name of (cyanomethylideneamino)urea (CID 72740866) is (cyanomethylideneamino)urea.
What is the SMILES notation for (cyanomethylideneamino)urea?
The canonical SMILES for (cyanomethylideneamino)urea is N#CC=NNC(N)=O.
What is the InChIKey of (cyanomethylideneamino)urea?
The InChIKey is NNIOMBQNGSNTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N4O/c4-1-2-6-7-3(5)8/h2H,(H3,5,7,8).
What are the key properties of (cyanomethylideneamino)urea?
(cyanomethylideneamino)urea has a molecular weight of 112.09 g/mol, XLogP of -0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (cyanomethylideneamino)urea is sourced from PubChem (CID 72740866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).