N-(4-methylsulfinylbutan-2-yl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine

C₁₀H₁₉N₃OS₂ — CID 115715135

About N-(4-methylsulfinylbutan-2-yl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine

N-(4-methylsulfinylbutan-2-yl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 115715135) has the molecular formula C₁₀H₁₉N₃OS₂ and a molecular weight of 261.42 g/mol. Its IUPAC name is N-(4-methylsulfinylbutan-2-yl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

• Compound Name: N-(4-methylsulfinylbutan-2-yl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
• PubChem CID: 115715135
• Molecular Formula: C₁₀H₁₉N₃OS₂
• Molecular Weight: 261.42 g/mol
• Exact Mass: 261.10
• IUPAC Name: N-(4-methylsulfinylbutan-2-yl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
• SMILES: CC(CCS(C)=O)Nc1nc(C(C)C)ns1
• InChI: InChI=1S/C10H19N3OS2/c1-7(2)9-12-10(15-13-9)11-8(3)5-6-16(4)14/h7-8H,5-6H2,1-4H3,(H,11,12,13)
• InChIKey: BSHGXZWTRMXLBH-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	261.42
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfinylbutan-2-yl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine?

The IUPAC name of N-(4-methylsulfinylbutan-2-yl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine (CID 115715135) is N-(4-methylsulfinylbutan-2-yl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine.

What is the SMILES notation for N-(4-methylsulfinylbutan-2-yl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine?

The canonical SMILES for N-(4-methylsulfinylbutan-2-yl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine is CC(CCS(C)=O)Nc1nc(C(C)C)ns1.

What is the InChIKey of N-(4-methylsulfinylbutan-2-yl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine?

The InChIKey is BSHGXZWTRMXLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS2/c1-7(2)9-12-10(15-13-9)11-8(3)5-6-16(4)14/h7-8H,5-6H2,1-4H3,(H,11,12,13).

What are the key properties of N-(4-methylsulfinylbutan-2-yl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine?

N-(4-methylsulfinylbutan-2-yl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 261.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylsulfinylbutan-2-yl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 115715135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115715135 — identifiers, structure, computed properties (public domain)

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