[[N'-[(3-iodophenyl)methyl]carbamimidoyl]amino] hydrogen sulfate

C8H10IN3O4S — CID 25014102

IUPAC[[N'-[(3-iodophenyl)methyl]carbamimidoyl]amino] hydrogen sulfate
SMILESN/C(=N\Cc1cccc(I)c1)NOS(=O)(=O)O
InChIInChI=1S/C8H10IN3O4S/c9-7-3-1-2-6(4-7)5-11-8(10)12-16-17(13,14)15/h1-4H,5H2,(H3,10,11,12)(H,13,14,15)
InChIKeyCJACAOIHPOUODL-UHFFFAOYSA-N
MW371.16 g/mol
LogP0.43
Rot. Bonds4

About [[N'-[(3-iodophenyl)methyl]carbamimidoyl]amino] hydrogen sulfate

[[N'-[(3-iodophenyl)methyl]carbamimidoyl]amino] hydrogen sulfate (PubChem CID 25014102) has the molecular formula C8H10IN3O4S and a molecular weight of 371.16 g/mol. Its IUPAC name is [[N'-[(3-iodophenyl)methyl]carbamimidoyl]amino] hydrogen sulfate.

Molecular Properties

Compound Name[[N'-[(3-iodophenyl)methyl]carbamimidoyl]amino] hydrogen sulfate
PubChem CID25014102
Molecular FormulaC8H10IN3O4S
Molecular Weight371.16 g/mol
Exact Mass370.94
IUPAC Name[[N'-[(3-iodophenyl)methyl]carbamimidoyl]amino] hydrogen sulfate
SMILESN/C(=N\Cc1cccc(I)c1)NOS(=O)(=O)O
InChIInChI=1S/C8H10IN3O4S/c9-7-3-1-2-6(4-7)5-11-8(10)12-16-17(13,14)15/h1-4H,5H2,(H3,10,11,12)(H,13,14,15)
InChIKeyCJACAOIHPOUODL-UHFFFAOYSA-N
XLogP0.43
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.16
LogP ≤ 50.43
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': 'iodine', '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 [[N'-[(3-iodophenyl)methyl]carbamimidoyl]amino] hydrogen sulfate?
The IUPAC name of [[N'-[(3-iodophenyl)methyl]carbamimidoyl]amino] hydrogen sulfate (CID 25014102) is [[N'-[(3-iodophenyl)methyl]carbamimidoyl]amino] hydrogen sulfate.
What is the SMILES notation for [[N'-[(3-iodophenyl)methyl]carbamimidoyl]amino] hydrogen sulfate?
The canonical SMILES for [[N'-[(3-iodophenyl)methyl]carbamimidoyl]amino] hydrogen sulfate is N/C(=N\Cc1cccc(I)c1)NOS(=O)(=O)O.
What is the InChIKey of [[N'-[(3-iodophenyl)methyl]carbamimidoyl]amino] hydrogen sulfate?
The InChIKey is CJACAOIHPOUODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10IN3O4S/c9-7-3-1-2-6(4-7)5-11-8(10)12-16-17(13,14)15/h1-4H,5H2,(H3,10,11,12)(H,13,14,15).
What are the key properties of [[N'-[(3-iodophenyl)methyl]carbamimidoyl]amino] hydrogen sulfate?
[[N'-[(3-iodophenyl)methyl]carbamimidoyl]amino] hydrogen sulfate has a molecular weight of 371.16 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[N'-[(3-iodophenyl)methyl]carbamimidoyl]amino] hydrogen sulfate is sourced from PubChem (CID 25014102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).