[4-[3-(methyliminomethylimino)propyl]anilino]sulfamic acid

C11H16N4O3S — CID 71089135

IUPAC[4-[3-(methyliminomethylimino)propyl]anilino]sulfamic acid
SMILESC/N=C/N=C/CCc1ccc(NNS(=O)(=O)O)cc1
InChIInChI=1S/C11H16N4O3S/c1-12-9-13-8-2-3-10-4-6-11(7-5-10)14-15-19(16,17)18/h4-9,14-15H,2-3H2,1H3,(H,16,17,18)/b12-9+,13-8+
InChIKeyRIYSNHWZJAQRBK-GHEQENTPSA-N
MW284.34 g/mol
LogP1.07
Rot. Bonds7

About [4-[3-(methyliminomethylimino)propyl]anilino]sulfamic acid

[4-[3-(methyliminomethylimino)propyl]anilino]sulfamic acid (PubChem CID 71089135) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is [4-[3-(methyliminomethylimino)propyl]anilino]sulfamic acid.

Molecular Properties

Compound Name[4-[3-(methyliminomethylimino)propyl]anilino]sulfamic acid
PubChem CID71089135
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name[4-[3-(methyliminomethylimino)propyl]anilino]sulfamic acid
SMILESC/N=C/N=C/CCc1ccc(NNS(=O)(=O)O)cc1
InChIInChI=1S/C11H16N4O3S/c1-12-9-13-8-2-3-10-4-6-11(7-5-10)14-15-19(16,17)18/h4-9,14-15H,2-3H2,1H3,(H,16,17,18)/b12-9+,13-8+
InChIKeyRIYSNHWZJAQRBK-GHEQENTPSA-N
XLogP1.07
TPSA103.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.07
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(methyliminomethylimino)propyl]anilino]sulfamic acid?
The IUPAC name of [4-[3-(methyliminomethylimino)propyl]anilino]sulfamic acid (CID 71089135) is [4-[3-(methyliminomethylimino)propyl]anilino]sulfamic acid.
What is the SMILES notation for [4-[3-(methyliminomethylimino)propyl]anilino]sulfamic acid?
The canonical SMILES for [4-[3-(methyliminomethylimino)propyl]anilino]sulfamic acid is C/N=C/N=C/CCc1ccc(NNS(=O)(=O)O)cc1.
What is the InChIKey of [4-[3-(methyliminomethylimino)propyl]anilino]sulfamic acid?
The InChIKey is RIYSNHWZJAQRBK-GHEQENTPSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-12-9-13-8-2-3-10-4-6-11(7-5-10)14-15-19(16,17)18/h4-9,14-15H,2-3H2,1H3,(H,16,17,18)/b12-9+,13-8+.
What are the key properties of [4-[3-(methyliminomethylimino)propyl]anilino]sulfamic acid?
[4-[3-(methyliminomethylimino)propyl]anilino]sulfamic acid has a molecular weight of 284.34 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(methyliminomethylimino)propyl]anilino]sulfamic acid is sourced from PubChem (CID 71089135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).