2-prop-2-ynylguanidine;sulfuric acid

C4H9N3O4S — CID 86736445

IUPAC2-prop-2-ynylguanidine;sulfuric acid
SMILESC#CCN=C(N)N.O=S(=O)(O)O
InChIInChI=1S/C4H7N3.H2O4S/c1-2-3-7-4(5)6;1-5(2,3)4/h1H,3H2,(H4,5,6,7);(H2,1,2,3,4)
InChIKeyPELLCLJXTMDLRH-UHFFFAOYSA-N
MW195.20 g/mol
LogP-1.76
Rot. Bonds1

About 2-prop-2-ynylguanidine;sulfuric acid

2-prop-2-ynylguanidine;sulfuric acid (PubChem CID 86736445) has the molecular formula C4H9N3O4S and a molecular weight of 195.20 g/mol. Its IUPAC name is 2-prop-2-ynylguanidine;sulfuric acid.

Molecular Properties

Compound Name2-prop-2-ynylguanidine;sulfuric acid
PubChem CID86736445
Molecular FormulaC4H9N3O4S
Molecular Weight195.20 g/mol
Exact Mass195.03
IUPAC Name2-prop-2-ynylguanidine;sulfuric acid
SMILESC#CCN=C(N)N.O=S(=O)(O)O
InChIInChI=1S/C4H7N3.H2O4S/c1-2-3-7-4(5)6;1-5(2,3)4/h1H,3H2,(H4,5,6,7);(H2,1,2,3,4)
InChIKeyPELLCLJXTMDLRH-UHFFFAOYSA-N
XLogP-1.76
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 5-1.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylguanidine;sulfuric acid?
The IUPAC name of 2-prop-2-ynylguanidine;sulfuric acid (CID 86736445) is 2-prop-2-ynylguanidine;sulfuric acid.
What is the SMILES notation for 2-prop-2-ynylguanidine;sulfuric acid?
The canonical SMILES for 2-prop-2-ynylguanidine;sulfuric acid is C#CCN=C(N)N.O=S(=O)(O)O.
What is the InChIKey of 2-prop-2-ynylguanidine;sulfuric acid?
The InChIKey is PELLCLJXTMDLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3.H2O4S/c1-2-3-7-4(5)6;1-5(2,3)4/h1H,3H2,(H4,5,6,7);(H2,1,2,3,4).
What are the key properties of 2-prop-2-ynylguanidine;sulfuric acid?
2-prop-2-ynylguanidine;sulfuric acid has a molecular weight of 195.20 g/mol, XLogP of -1.76, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylguanidine;sulfuric acid is sourced from PubChem (CID 86736445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).