bis(guanidine);isocyanic acid

C4H12N8O2 — CID 172753985

IUPACbis(guanidine);isocyanic acid
SMILESN=C=O.N=C=O.[H]N=C(N)N.[H]N=C(N)N
InChIInChI=1S/2CH5N3.2CHNO/c2*2-1(3)4;2*2-1-3/h2*(H5,2,3,4);2*2H
InChIKeyKTMHGAHCTZMLHP-UHFFFAOYSA-N
MW204.19 g/mol
LogP-2.52
Rot. Bonds

About bis(guanidine);isocyanic acid

bis(guanidine);isocyanic acid (PubChem CID 172753985) has the molecular formula C4H12N8O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is bis(guanidine);isocyanic acid.

Molecular Properties

Compound Namebis(guanidine);isocyanic acid
PubChem CID172753985
Molecular FormulaC4H12N8O2
Molecular Weight204.19 g/mol
Exact Mass204.11
IUPAC Namebis(guanidine);isocyanic acid
SMILESN=C=O.N=C=O.[H]N=C(N)N.[H]N=C(N)N
InChIInChI=1S/2CH5N3.2CHNO/c2*2-1(3)4;2*2-1-3/h2*(H5,2,3,4);2*2H
InChIKeyKTMHGAHCTZMLHP-UHFFFAOYSA-N
XLogP-2.52
TPSA233.62 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500204.19
LogP ≤ 5-2.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

hydrazine;isocyanic acid
CID 88746590
aminourea;isocyanic acid
CID 174402710
guanidine;trihydrochloride
CID 23165990
isocyanic acid;sulfane
CID 161242825
CID 87228309
CID 87228309
isocyanic acid;hydrate
CID 19755102
isocyanic acid;hydroiodide
CID 88505610
isocyanic acid;hydrofluoride
CID 175035145
isocyanic acid;trihydrochloride
CID 172863898
aluminum guanidine
CID 172795268
isocyanic acid;nickel
CID 88815088
isocyanic acid;zirconium
CID 173007129

Frequently Asked Questions

What is the IUPAC name of bis(guanidine);isocyanic acid?
The IUPAC name of bis(guanidine);isocyanic acid (CID 172753985) is bis(guanidine);isocyanic acid.
What is the SMILES notation for bis(guanidine);isocyanic acid?
The canonical SMILES for bis(guanidine);isocyanic acid is N=C=O.N=C=O.[H]N=C(N)N.[H]N=C(N)N.
What is the InChIKey of bis(guanidine);isocyanic acid?
The InChIKey is KTMHGAHCTZMLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/2CH5N3.2CHNO/c2*2-1(3)4;2*2-1-3/h2*(H5,2,3,4);2*2H.
What are the key properties of bis(guanidine);isocyanic acid?
bis(guanidine);isocyanic acid has a molecular weight of 204.19 g/mol, XLogP of -2.52, 0 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(guanidine);isocyanic acid is sourced from PubChem (CID 172753985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).