O-methyl N-amino-N-(4-methyl-2-pyridinyl)carbamothioate;hydroiodide

C8H12IN3OS — CID 87434458

IUPACO-methyl N-amino-N-(4-methyl-2-pyridinyl)carbamothioate;hydroiodide
SMILESCOC(=S)N(N)c1cc(C)ccn1.I
InChIInChI=1S/C8H11N3OS.HI/c1-6-3-4-10-7(5-6)11(9)8(13)12-2;/h3-5H,9H2,1-2H3;1H
InChIKeySWUYEEFJTCSSKL-UHFFFAOYSA-N
MW325.18 g/mol
LogP1.62
Rot. Bonds1

About O-methyl N-amino-N-(4-methyl-2-pyridinyl)carbamothioate;hydroiodide

O-methyl N-amino-N-(4-methyl-2-pyridinyl)carbamothioate;hydroiodide (PubChem CID 87434458) has the molecular formula C8H12IN3OS and a molecular weight of 325.18 g/mol. Its IUPAC name is O-methyl N-amino-N-(4-methyl-2-pyridinyl)carbamothioate;hydroiodide.

Molecular Properties

Compound NameO-methyl N-amino-N-(4-methyl-2-pyridinyl)carbamothioate;hydroiodide
PubChem CID87434458
Molecular FormulaC8H12IN3OS
Molecular Weight325.18 g/mol
Exact Mass324.97
IUPAC NameO-methyl N-amino-N-(4-methyl-2-pyridinyl)carbamothioate;hydroiodide
SMILESCOC(=S)N(N)c1cc(C)ccn1.I
InChIInChI=1S/C8H11N3OS.HI/c1-6-3-4-10-7(5-6)11(9)8(13)12-2;/h3-5H,9H2,1-2H3;1H
InChIKeySWUYEEFJTCSSKL-UHFFFAOYSA-N
XLogP1.62
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-methyl N-amino-N-(4-methyl-2-pyridinyl)carbamothioate;hydroiodide 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 O-methyl N-amino-N-(4-methyl-2-pyridinyl)carbamothioate;hydroiodide?
The IUPAC name of O-methyl N-amino-N-(4-methyl-2-pyridinyl)carbamothioate;hydroiodide (CID 87434458) is O-methyl N-amino-N-(4-methyl-2-pyridinyl)carbamothioate;hydroiodide.
What is the SMILES notation for O-methyl N-amino-N-(4-methyl-2-pyridinyl)carbamothioate;hydroiodide?
The canonical SMILES for O-methyl N-amino-N-(4-methyl-2-pyridinyl)carbamothioate;hydroiodide is COC(=S)N(N)c1cc(C)ccn1.I.
What is the InChIKey of O-methyl N-amino-N-(4-methyl-2-pyridinyl)carbamothioate;hydroiodide?
The InChIKey is SWUYEEFJTCSSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS.HI/c1-6-3-4-10-7(5-6)11(9)8(13)12-2;/h3-5H,9H2,1-2H3;1H.
What are the key properties of O-methyl N-amino-N-(4-methyl-2-pyridinyl)carbamothioate;hydroiodide?
O-methyl N-amino-N-(4-methyl-2-pyridinyl)carbamothioate;hydroiodide has a molecular weight of 325.18 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-amino-N-(4-methyl-2-pyridinyl)carbamothioate;hydroiodide is sourced from PubChem (CID 87434458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).