3-(diaminomethylideneamino)sulfonylpropane-1-sulfonic acid

C4H11N3O5S2 — CID 88862945

IUPAC3-(diaminomethylideneamino)sulfonylpropane-1-sulfonic acid
SMILESNC(N)=NS(=O)(=O)CCCS(=O)(=O)O
InChIInChI=1S/C4H11N3O5S2/c5-4(6)7-13(8,9)2-1-3-14(10,11)12/h1-3H2,(H4,5,6,7)(H,10,11,12)
InChIKeyLXXRJEKTAVQMEI-UHFFFAOYSA-N
MW245.28 g/mol
LogP-2.13
Rot. Bonds5

About 3-(diaminomethylideneamino)sulfonylpropane-1-sulfonic acid

3-(diaminomethylideneamino)sulfonylpropane-1-sulfonic acid (PubChem CID 88862945) has the molecular formula C4H11N3O5S2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(diaminomethylideneamino)sulfonylpropane-1-sulfonic acid
PubChem CID88862945
Molecular FormulaC4H11N3O5S2
Molecular Weight245.28 g/mol
Exact Mass245.01
IUPAC Name3-(diaminomethylideneamino)sulfonylpropane-1-sulfonic acid
SMILESNC(N)=NS(=O)(=O)CCCS(=O)(=O)O
InChIInChI=1S/C4H11N3O5S2/c5-4(6)7-13(8,9)2-1-3-14(10,11)12/h1-3H2,(H4,5,6,7)(H,10,11,12)
InChIKeyLXXRJEKTAVQMEI-UHFFFAOYSA-N
XLogP-2.13
TPSA152.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 5-2.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)sulfonylpropane-1-sulfonic acid?
The IUPAC name of 3-(diaminomethylideneamino)sulfonylpropane-1-sulfonic acid (CID 88862945) is 3-(diaminomethylideneamino)sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 3-(diaminomethylideneamino)sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 3-(diaminomethylideneamino)sulfonylpropane-1-sulfonic acid is NC(N)=NS(=O)(=O)CCCS(=O)(=O)O.
What is the InChIKey of 3-(diaminomethylideneamino)sulfonylpropane-1-sulfonic acid?
The InChIKey is LXXRJEKTAVQMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N3O5S2/c5-4(6)7-13(8,9)2-1-3-14(10,11)12/h1-3H2,(H4,5,6,7)(H,10,11,12).
What are the key properties of 3-(diaminomethylideneamino)sulfonylpropane-1-sulfonic acid?
3-(diaminomethylideneamino)sulfonylpropane-1-sulfonic acid has a molecular weight of 245.28 g/mol, XLogP of -2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 88862945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).