6-amino-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide

C10H20N8O3S2 — CID 170208428

IUPAC6-amino-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
SMILESNCC(O)CNSc1ccc(N)c(/C(N)=N/NN)c1S(N)(=O)=O
InChIInChI=1S/C10H20N8O3S2/c11-3-5(19)4-16-22-7-2-1-6(12)8(10(13)17-18-14)9(7)23(15,20)21/h1-2,5,16,18-19H,3-4,11-12,14H2,(H2,13,17)(H2,15,20,21)
InChIKeyUROIGJUGDQZQSP-UHFFFAOYSA-N
MW364.46 g/mol
LogP-3.08
Rot. Bonds8

About 6-amino-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide

6-amino-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide (PubChem CID 170208428) has the molecular formula C10H20N8O3S2 and a molecular weight of 364.46 g/mol. Its IUPAC name is 6-amino-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide.

Molecular Properties

Compound Name6-amino-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
PubChem CID170208428
Molecular FormulaC10H20N8O3S2
Molecular Weight364.46 g/mol
Exact Mass364.11
IUPAC Name6-amino-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
SMILESNCC(O)CNSc1ccc(N)c(/C(N)=N/NN)c1S(N)(=O)=O
InChIInChI=1S/C10H20N8O3S2/c11-3-5(19)4-16-22-7-2-1-6(12)8(10(13)17-18-14)9(7)23(15,20)21/h1-2,5,16,18-19H,3-4,11-12,14H2,(H2,13,17)(H2,15,20,21)
InChIKeyUROIGJUGDQZQSP-UHFFFAOYSA-N
XLogP-3.08
TPSA220.89 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.46
LogP ≤ 5-3.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-[[(2R)-3-amino-2-hydroxypropyl]amino]sulfanyl-2-(2,3-dihydro-1H-tetrazol-5-yl)benzenesulfonamide
CID 137437760
3-(3-aminopropylamino)sulfanyl-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
CID 142520109
3-[[(2R)-3-amino-2-hydroxypropyl]sulfamoyl]-6-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-N'-iodo-N-iodoimino-2-sulfamoylbenzenecarboximidamide
CID 159158729
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 161935873
3-(3-aminopropylamino)sulfanyl-N'-hydrazinyl-6-[2-(hydroxymethyl)morpholin-4-yl]-2-sulfamoylbenzenecarboximidamide
CID 137437386
4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 137437464
4-[(3Z)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 137437465
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 137437581
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(3-aminopropyl)piperidin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 137437759
1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]benzene-1,2-disulfonamide
CID 137437888
6-[4-(2-aminoethylidene)piperidin-1-yl]-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
CID 142520196
3-(3-amino-2-hydroxypropyl)sulfinamoyl-6-[[(E)-[2-(aminomethyl)-3-methylcyclopentylidene]methyl]amino]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
CID 142520227

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The IUPAC name of 6-amino-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide (CID 170208428) is 6-amino-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide.
What is the SMILES notation for 6-amino-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The canonical SMILES for 6-amino-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide is NCC(O)CNSc1ccc(N)c(/C(N)=N/NN)c1S(N)(=O)=O.
What is the InChIKey of 6-amino-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The InChIKey is UROIGJUGDQZQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N8O3S2/c11-3-5(19)4-16-22-7-2-1-6(12)8(10(13)17-18-14)9(7)23(15,20)21/h1-2,5,16,18-19H,3-4,11-12,14H2,(H2,13,17)(H2,15,20,21).
What are the key properties of 6-amino-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
6-amino-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide has a molecular weight of 364.46 g/mol, XLogP of -3.08, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide is sourced from PubChem (CID 170208428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).