7-(carbamothioyldiazenyl)-8-hydroxynaphthalene-2-sulfonic acid

C11H9N3O4S2 — CID 135848731

IUPAC7-(carbamothioyldiazenyl)-8-hydroxynaphthalene-2-sulfonic acid
SMILESNC(=S)/N=N/c1ccc2ccc(S(=O)(=O)O)cc2c1O
InChIInChI=1S/C11H9N3O4S2/c12-11(19)14-13-9-4-2-6-1-3-7(20(16,17)18)5-8(6)10(9)15/h1-5,15H,(H2,12,19)(H,16,17,18)/b14-13+
InChIKeyPIXZXBSLJSNXEK-BUHFOSPRSA-N
MW311.34 g/mol
LogP2.12
Rot. Bonds2

About 7-(carbamothioyldiazenyl)-8-hydroxynaphthalene-2-sulfonic acid

7-(carbamothioyldiazenyl)-8-hydroxynaphthalene-2-sulfonic acid (PubChem CID 135848731) has the molecular formula C11H9N3O4S2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 7-(carbamothioyldiazenyl)-8-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-(carbamothioyldiazenyl)-8-hydroxynaphthalene-2-sulfonic acid
PubChem CID135848731
Molecular FormulaC11H9N3O4S2
Molecular Weight311.34 g/mol
Exact Mass311.00
IUPAC Name7-(carbamothioyldiazenyl)-8-hydroxynaphthalene-2-sulfonic acid
SMILESNC(=S)/N=N/c1ccc2ccc(S(=O)(=O)O)cc2c1O
InChIInChI=1S/C11H9N3O4S2/c12-11(19)14-13-9-4-2-6-1-3-7(20(16,17)18)5-8(6)10(9)15/h1-5,15H,(H2,12,19)(H,16,17,18)/b14-13+
InChIKeyPIXZXBSLJSNXEK-BUHFOSPRSA-N
XLogP2.12
TPSA125.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

8-[(4-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 4189423
8-[[4-[(6-ethyl-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 160974407
6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 4189029
CID 87256464
CID 87256464
CID 170845569
CID 170845569
4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 136743149
anthracene-2,6-disulfonic acid;bis(guanidine)
CID 175713431
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
6-[[4-[(4-carbamoyl-3-cyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1-sulfonic acid
CID 146699059
7-[acetyl(methyl)amino]-8-hydroxynaphthalene-2-sulfonic acid
CID 54489809
7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 137082020
8-amino-4-hydroxy-5-[[4-[[5-hydroxy-7-sulfo-4-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 162697049

Frequently Asked Questions

What is the IUPAC name of 7-(carbamothioyldiazenyl)-8-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 7-(carbamothioyldiazenyl)-8-hydroxynaphthalene-2-sulfonic acid (CID 135848731) is 7-(carbamothioyldiazenyl)-8-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 7-(carbamothioyldiazenyl)-8-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 7-(carbamothioyldiazenyl)-8-hydroxynaphthalene-2-sulfonic acid is NC(=S)/N=N/c1ccc2ccc(S(=O)(=O)O)cc2c1O.
What is the InChIKey of 7-(carbamothioyldiazenyl)-8-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is PIXZXBSLJSNXEK-BUHFOSPRSA-N. The full InChI is InChI=1S/C11H9N3O4S2/c12-11(19)14-13-9-4-2-6-1-3-7(20(16,17)18)5-8(6)10(9)15/h1-5,15H,(H2,12,19)(H,16,17,18)/b14-13+.
What are the key properties of 7-(carbamothioyldiazenyl)-8-hydroxynaphthalene-2-sulfonic acid?
7-(carbamothioyldiazenyl)-8-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 311.34 g/mol, XLogP of 2.12, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(carbamothioyldiazenyl)-8-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 135848731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).