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

C14H20N8O2S2 — CID 145220046

IUPAC3-(2-aminoethylsulfanyl)-6-(6-amino-3-pyridinyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
SMILESNCCSc1ccc(-c2ccc(N)nc2)c(/C(N)=N/NN)c1S(N)(=O)=O
InChIInChI=1S/C14H20N8O2S2/c15-5-6-25-10-3-2-9(8-1-4-11(16)20-7-8)12(14(17)21-22-18)13(10)26(19,23)24/h1-4,7,22H,5-6,15,18H2,(H2,16,20)(H2,17,21)(H2,19,23,24)
InChIKeyWMRXFAZNBMFENQ-UHFFFAOYSA-N
MW396.50 g/mol
LogP-0.89
Rot. Bonds7

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

3-(2-aminoethylsulfanyl)-6-(6-amino-3-pyridinyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide (PubChem CID 145220046) has the molecular formula C14H20N8O2S2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-6-(6-amino-3-pyridinyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-6-(6-amino-3-pyridinyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
PubChem CID145220046
Molecular FormulaC14H20N8O2S2
Molecular Weight396.50 g/mol
Exact Mass396.12
IUPAC Name3-(2-aminoethylsulfanyl)-6-(6-amino-3-pyridinyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
SMILESNCCSc1ccc(-c2ccc(N)nc2)c(/C(N)=N/NN)c1S(N)(=O)=O
InChIInChI=1S/C14H20N8O2S2/c15-5-6-25-10-3-2-9(8-1-4-11(16)20-7-8)12(14(17)21-22-18)13(10)26(19,23)24/h1-4,7,22H,5-6,15,18H2,(H2,16,20)(H2,17,21)(H2,19,23,24)
InChIKeyWMRXFAZNBMFENQ-UHFFFAOYSA-N
XLogP-0.89
TPSA201.52 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.50
LogP ≤ 5-0.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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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Related Compounds

6-(6-amino-3-pyridinyl)-N'-hydrazinyl-3-methylsulfinamoyl-2-sulfamoylbenzenecarboximidamide
CID 145214690
6-(2-amino-3-pyridinyl)-N'-hydrazinyl-3-(3-hydroxypropylamino)sulfanyl-2-sulfamoylbenzenecarboximidamide
CID 145219754
3-(2-aminoethylsulfonyl)-6-(2-aminoquinolin-8-yl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
CID 145214469
6-amino-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
CID 170208428
3-(2-aminoethylsulfinyl)-N'-hydrazinyl-6-(4-piperidin-4-ylphenyl)-2-sulfamoylbenzenecarboximidamide
CID 145214857
6-(2-amino-1,3-benzothiazol-7-yl)-3-(azetidin-3-ylsulfanyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
CID 145214614
N,N'-diamino-6-(6-amino-3-pyridinyl)-3-(2-cyclohexylethyl)-2-sulfamoylbenzenecarboximidamide
CID 144893497
6-(2-amino-1,3-benzoxazol-7-yl)-3-(azetidin-3-ylsulfanyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
CID 145214771
1-N-(2-aminoethyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 159563490
2-aminosulfanyl-N'-hydrazinyl-6-(6-piperidin-1-yl-3-pyridinyl)benzenecarboximidamide
CID 144893559
2-amino-N-(2-aminoethyl)-5-[4-(2-aminoethylsulfinyl)-3-aminosulfanyl-2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]pyridine-3-carboxamide
CID 145220045
1-N-(3-aminopropyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 161340472

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)-6-(6-amino-3-pyridinyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The IUPAC name of 3-(2-aminoethylsulfanyl)-6-(6-amino-3-pyridinyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide (CID 145220046) is 3-(2-aminoethylsulfanyl)-6-(6-amino-3-pyridinyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-6-(6-amino-3-pyridinyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-6-(6-amino-3-pyridinyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide is NCCSc1ccc(-c2ccc(N)nc2)c(/C(N)=N/NN)c1S(N)(=O)=O.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-6-(6-amino-3-pyridinyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The InChIKey is WMRXFAZNBMFENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N8O2S2/c15-5-6-25-10-3-2-9(8-1-4-11(16)20-7-8)12(14(17)21-22-18)13(10)26(19,23)24/h1-4,7,22H,5-6,15,18H2,(H2,16,20)(H2,17,21)(H2,19,23,24).
What are the key properties of 3-(2-aminoethylsulfanyl)-6-(6-amino-3-pyridinyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
3-(2-aminoethylsulfanyl)-6-(6-amino-3-pyridinyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide has a molecular weight of 396.50 g/mol, XLogP of -0.89, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-6-(6-amino-3-pyridinyl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide is sourced from PubChem (CID 145220046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).