S-[3-(6-amino-3-pyridinyl)-6-methylsulfinyl-2-(2H-tetrazol-5-yl)phenyl]thiohydroxylamine

C13H13N7OS2 — CID 145214498

IUPACS-[3-(6-amino-3-pyridinyl)-6-methylsulfinyl-2-(2H-tetrazol-5-yl)phenyl]thiohydroxylamine
SMILESCS(=O)c1ccc(-c2ccc(N)nc2)c(-c2nn[nH]n2)c1SN
InChIInChI=1S/C13H13N7OS2/c1-23(21)9-4-3-8(7-2-5-10(14)16-6-7)11(12(9)22-15)13-17-19-20-18-13/h2-6H,15H2,1H3,(H2,14,16)(H,17,18,19,20)
InChIKeyLBVSSMFMLABZDJ-UHFFFAOYSA-N
MW347.43 g/mol
LogP1.21
Rot. Bonds4

About S-[3-(6-amino-3-pyridinyl)-6-methylsulfinyl-2-(2H-tetrazol-5-yl)phenyl]thiohydroxylamine

S-[3-(6-amino-3-pyridinyl)-6-methylsulfinyl-2-(2H-tetrazol-5-yl)phenyl]thiohydroxylamine (PubChem CID 145214498) has the molecular formula C13H13N7OS2 and a molecular weight of 347.43 g/mol. Its IUPAC name is S-[3-(6-amino-3-pyridinyl)-6-methylsulfinyl-2-(2H-tetrazol-5-yl)phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[3-(6-amino-3-pyridinyl)-6-methylsulfinyl-2-(2H-tetrazol-5-yl)phenyl]thiohydroxylamine
PubChem CID145214498
Molecular FormulaC13H13N7OS2
Molecular Weight347.43 g/mol
Exact Mass347.06
IUPAC NameS-[3-(6-amino-3-pyridinyl)-6-methylsulfinyl-2-(2H-tetrazol-5-yl)phenyl]thiohydroxylamine
SMILESCS(=O)c1ccc(-c2ccc(N)nc2)c(-c2nn[nH]n2)c1SN
InChIInChI=1S/C13H13N7OS2/c1-23(21)9-4-3-8(7-2-5-10(14)16-6-7)11(12(9)22-15)13-17-19-20-18-13/h2-6H,15H2,1H3,(H2,14,16)(H,17,18,19,20)
InChIKeyLBVSSMFMLABZDJ-UHFFFAOYSA-N
XLogP1.21
TPSA136.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-[3-(6-amino-3-pyridinyl)-6-methylsulfinyl-2-(2H-tetrazol-5-yl)phenyl]thiohydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[3-(6-amino-3-pyridinyl)-6-methylsulfinyl-2-(2H-tetrazol-5-yl)phenyl]thiohydroxylamine?
The IUPAC name of S-[3-(6-amino-3-pyridinyl)-6-methylsulfinyl-2-(2H-tetrazol-5-yl)phenyl]thiohydroxylamine (CID 145214498) is S-[3-(6-amino-3-pyridinyl)-6-methylsulfinyl-2-(2H-tetrazol-5-yl)phenyl]thiohydroxylamine.
What is the SMILES notation for S-[3-(6-amino-3-pyridinyl)-6-methylsulfinyl-2-(2H-tetrazol-5-yl)phenyl]thiohydroxylamine?
The canonical SMILES for S-[3-(6-amino-3-pyridinyl)-6-methylsulfinyl-2-(2H-tetrazol-5-yl)phenyl]thiohydroxylamine is CS(=O)c1ccc(-c2ccc(N)nc2)c(-c2nn[nH]n2)c1SN.
What is the InChIKey of S-[3-(6-amino-3-pyridinyl)-6-methylsulfinyl-2-(2H-tetrazol-5-yl)phenyl]thiohydroxylamine?
The InChIKey is LBVSSMFMLABZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7OS2/c1-23(21)9-4-3-8(7-2-5-10(14)16-6-7)11(12(9)22-15)13-17-19-20-18-13/h2-6H,15H2,1H3,(H2,14,16)(H,17,18,19,20).
What are the key properties of S-[3-(6-amino-3-pyridinyl)-6-methylsulfinyl-2-(2H-tetrazol-5-yl)phenyl]thiohydroxylamine?
S-[3-(6-amino-3-pyridinyl)-6-methylsulfinyl-2-(2H-tetrazol-5-yl)phenyl]thiohydroxylamine has a molecular weight of 347.43 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(6-amino-3-pyridinyl)-6-methylsulfinyl-2-(2H-tetrazol-5-yl)phenyl]thiohydroxylamine is sourced from PubChem (CID 145214498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).