aminocarbamothioylazanium;3-carboxy-4-hydroxybenzenesulfonate

C8H11N3O6S2 — CID 139071691

IUPACaminocarbamothioylazanium;3-carboxy-4-hydroxybenzenesulfonate
SMILESNNC([NH3+])=S.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/C7H6O6S.CH5N3S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;2-1(5)4-3/h1-3,8H,(H,9,10)(H,11,12,13);3H2,(H3,2,4,5)
InChIKeyXCQCLUBVKXZZPA-UHFFFAOYSA-N
MW309.33 g/mol
LogP-2.03
Rot. Bonds2

About aminocarbamothioylazanium;3-carboxy-4-hydroxybenzenesulfonate

aminocarbamothioylazanium;3-carboxy-4-hydroxybenzenesulfonate (PubChem CID 139071691) has the molecular formula C8H11N3O6S2 and a molecular weight of 309.33 g/mol. Its IUPAC name is aminocarbamothioylazanium;3-carboxy-4-hydroxybenzenesulfonate.

Molecular Properties

Compound Nameaminocarbamothioylazanium;3-carboxy-4-hydroxybenzenesulfonate
PubChem CID139071691
Molecular FormulaC8H11N3O6S2
Molecular Weight309.33 g/mol
Exact Mass309.01
IUPAC Nameaminocarbamothioylazanium;3-carboxy-4-hydroxybenzenesulfonate
SMILESNNC([NH3+])=S.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/C7H6O6S.CH5N3S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;2-1(5)4-3/h1-3,8H,(H,9,10)(H,11,12,13);3H2,(H3,2,4,5)
InChIKeyXCQCLUBVKXZZPA-UHFFFAOYSA-N
XLogP-2.03
TPSA180.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 5-2.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium
CID 139086437
5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
CID 170854611
3-carboxy-4-hydroxybenzenesulfonate;dimethyl(phenyl)azanium
CID 171378099
3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate
CID 139086133
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
5-(2-aminoethylsulfamoyl)-2-hydroxybenzoic acid
CID 61403327
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741
sodium;hydride;2-hydroxy-5-sulfobenzoic acid;hydrochloride
CID 175438165
5-(3,3-dimethylbutan-2-ylsulfamoyl)-2-hydroxybenzoic acid
CID 104827574
2-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063

Frequently Asked Questions

What is the IUPAC name of aminocarbamothioylazanium;3-carboxy-4-hydroxybenzenesulfonate?
The IUPAC name of aminocarbamothioylazanium;3-carboxy-4-hydroxybenzenesulfonate (CID 139071691) is aminocarbamothioylazanium;3-carboxy-4-hydroxybenzenesulfonate.
What is the SMILES notation for aminocarbamothioylazanium;3-carboxy-4-hydroxybenzenesulfonate?
The canonical SMILES for aminocarbamothioylazanium;3-carboxy-4-hydroxybenzenesulfonate is NNC([NH3+])=S.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.
What is the InChIKey of aminocarbamothioylazanium;3-carboxy-4-hydroxybenzenesulfonate?
The InChIKey is XCQCLUBVKXZZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.CH5N3S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;2-1(5)4-3/h1-3,8H,(H,9,10)(H,11,12,13);3H2,(H3,2,4,5).
What are the key properties of aminocarbamothioylazanium;3-carboxy-4-hydroxybenzenesulfonate?
aminocarbamothioylazanium;3-carboxy-4-hydroxybenzenesulfonate has a molecular weight of 309.33 g/mol, XLogP of -2.03, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for aminocarbamothioylazanium;3-carboxy-4-hydroxybenzenesulfonate is sourced from PubChem (CID 139071691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).