6-(6-amino-3-pyridinyl)-N'-hydrazinyl-3-methylsulfinamoyl-2-sulfamoylbenzenecarboximidamide

C13H18N8O3S2 — CID 145214690

IUPAC6-(6-amino-3-pyridinyl)-N'-hydrazinyl-3-methylsulfinamoyl-2-sulfamoylbenzenecarboximidamide
SMILESCNS(=O)c1ccc(-c2ccc(N)nc2)c(/C(N)=N/NN)c1S(N)(=O)=O
InChIInChI=1S/C13H18N8O3S2/c1-18-25(22)9-4-3-8(7-2-5-10(14)19-6-7)11(13(15)20-21-16)12(9)26(17,23)24/h2-6,18,21H,16H2,1H3,(H2,14,19)(H2,15,20)(H2,17,23,24)
InChIKeyVCFPYYYADFTVRN-UHFFFAOYSA-N
MW398.47 g/mol
LogP-1.70
Rot. Bonds6

About 6-(6-amino-3-pyridinyl)-N'-hydrazinyl-3-methylsulfinamoyl-2-sulfamoylbenzenecarboximidamide

6-(6-amino-3-pyridinyl)-N'-hydrazinyl-3-methylsulfinamoyl-2-sulfamoylbenzenecarboximidamide (PubChem CID 145214690) has the molecular formula C13H18N8O3S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 6-(6-amino-3-pyridinyl)-N'-hydrazinyl-3-methylsulfinamoyl-2-sulfamoylbenzenecarboximidamide.

Molecular Properties

Compound Name6-(6-amino-3-pyridinyl)-N'-hydrazinyl-3-methylsulfinamoyl-2-sulfamoylbenzenecarboximidamide
PubChem CID145214690
Molecular FormulaC13H18N8O3S2
Molecular Weight398.47 g/mol
Exact Mass398.09
IUPAC Name6-(6-amino-3-pyridinyl)-N'-hydrazinyl-3-methylsulfinamoyl-2-sulfamoylbenzenecarboximidamide
SMILESCNS(=O)c1ccc(-c2ccc(N)nc2)c(/C(N)=N/NN)c1S(N)(=O)=O
InChIInChI=1S/C13H18N8O3S2/c1-18-25(22)9-4-3-8(7-2-5-10(14)19-6-7)11(13(15)20-21-16)12(9)26(17,23)24/h2-6,18,21H,16H2,1H3,(H2,14,19)(H2,15,20)(H2,17,23,24)
InChIKeyVCFPYYYADFTVRN-UHFFFAOYSA-N
XLogP-1.70
TPSA204.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 5-1.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-amino-3-pyridinyl)-N'-hydrazinyl-3-methylsulfinamoyl-2-sulfamoylbenzenecarboximidamide?
The IUPAC name of 6-(6-amino-3-pyridinyl)-N'-hydrazinyl-3-methylsulfinamoyl-2-sulfamoylbenzenecarboximidamide (CID 145214690) is 6-(6-amino-3-pyridinyl)-N'-hydrazinyl-3-methylsulfinamoyl-2-sulfamoylbenzenecarboximidamide.
What is the SMILES notation for 6-(6-amino-3-pyridinyl)-N'-hydrazinyl-3-methylsulfinamoyl-2-sulfamoylbenzenecarboximidamide?
The canonical SMILES for 6-(6-amino-3-pyridinyl)-N'-hydrazinyl-3-methylsulfinamoyl-2-sulfamoylbenzenecarboximidamide is CNS(=O)c1ccc(-c2ccc(N)nc2)c(/C(N)=N/NN)c1S(N)(=O)=O.
What is the InChIKey of 6-(6-amino-3-pyridinyl)-N'-hydrazinyl-3-methylsulfinamoyl-2-sulfamoylbenzenecarboximidamide?
The InChIKey is VCFPYYYADFTVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N8O3S2/c1-18-25(22)9-4-3-8(7-2-5-10(14)19-6-7)11(13(15)20-21-16)12(9)26(17,23)24/h2-6,18,21H,16H2,1H3,(H2,14,19)(H2,15,20)(H2,17,23,24).
What are the key properties of 6-(6-amino-3-pyridinyl)-N'-hydrazinyl-3-methylsulfinamoyl-2-sulfamoylbenzenecarboximidamide?
6-(6-amino-3-pyridinyl)-N'-hydrazinyl-3-methylsulfinamoyl-2-sulfamoylbenzenecarboximidamide has a molecular weight of 398.47 g/mol, XLogP of -1.70, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-amino-3-pyridinyl)-N'-hydrazinyl-3-methylsulfinamoyl-2-sulfamoylbenzenecarboximidamide is sourced from PubChem (CID 145214690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).