S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate;[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-methylazanium;methane;chloride

C26H34ClFN6OS3 — CID 158146027

About S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate;[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-methylazanium;methane;chloride

S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate;[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-methylazanium;methane;chloride (PubChem CID 158146027) has the molecular formula C26H34ClFN6OS3 and a molecular weight of 597.25 g/mol. Its IUPAC name is S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate;[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-methylazanium;methane;chloride.

Molecular Properties

• Compound Name: S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate;[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-methylazanium;methane;chloride
• PubChem CID: 158146027
• Molecular Formula: C26H34ClFN6OS3
• Molecular Weight: 597.25 g/mol
• Exact Mass: 596.16
• IUPAC Name: S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate;[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-methylazanium;methane;chloride
• SMILES: C.C[NH2+]c1sc(-c2cncc(F)c2)nc1C.Cc1nc(-c2cccnc2)sc1N(C)C(=O)SC(C)(C)C.[Cl-]
• InChI: InChI=1S/C15H19N3OS2.C10H10FN3S.CH4.ClH/c1-10-13(18(5)14(19)21-15(2,3)4)20-12(17-10)11-7-6-8-16-9-11;1-6-9(12-2)15-10(14-6)7-3-8(11)5-13-4-7;;/h6-9H,1-5H3;3-5,12H,1-2H3;1H4;1H
• InChIKey: QTIMYWVVWHDMKG-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.25
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate;[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-methylazanium;methane;chloride?

The IUPAC name of S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate;[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-methylazanium;methane;chloride (CID 158146027) is S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate;[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-methylazanium;methane;chloride.

What is the SMILES notation for S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate;[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-methylazanium;methane;chloride?

The canonical SMILES for S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate;[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-methylazanium;methane;chloride is C.C[NH2+]c1sc(-c2cncc(F)c2)nc1C.Cc1nc(-c2cccnc2)sc1N(C)C(=O)SC(C)(C)C.[Cl-].

What is the InChIKey of S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate;[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-methylazanium;methane;chloride?

The InChIKey is QTIMYWVVWHDMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS2.C10H10FN3S.CH4.ClH/c1-10-13(18(5)14(19)21-15(2,3)4)20-12(17-10)11-7-6-8-16-9-11;1-6-9(12-2)15-10(14-6)7-3-8(11)5-13-4-7;;/h6-9H,1-5H3;3-5,12H,1-2H3;1H4;1H.

What are the key properties of S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate;[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-methylazanium;methane;chloride?

S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate;[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-methylazanium;methane;chloride has a molecular weight of 597.25 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate;[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-methylazanium;methane;chloride is sourced from PubChem (CID 158146027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).