1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-propylpropan-1-amine

C₁₅H₂₁N₃S₂ — CID 115995903

About 1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-propylpropan-1-amine

1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-propylpropan-1-amine (PubChem CID 115995903) has the molecular formula C₁₅H₂₁N₃S₂ and a molecular weight of 307.49 g/mol. Its IUPAC name is 1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-propylpropan-1-amine.

Molecular Properties

• Compound Name: 1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-propylpropan-1-amine
• PubChem CID: 115995903
• Molecular Formula: C₁₅H₂₁N₃S₂
• Molecular Weight: 307.49 g/mol
• Exact Mass: 307.12
• IUPAC Name: 1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-propylpropan-1-amine
• SMILES: CCCNC(CC)c1ccccc1Sc1nc(C)ns1
• InChI: InChI=1S/C15H21N3S2/c1-4-10-16-13(5-2)12-8-6-7-9-14(12)19-15-17-11(3)18-20-15/h6-9,13,16H,4-5,10H2,1-3H3
• InChIKey: HFDYZLPXQYQBRQ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 37.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.49
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-propylpropan-1-amine?

The IUPAC name of 1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-propylpropan-1-amine (CID 115995903) is 1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-propylpropan-1-amine.

What is the SMILES notation for 1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-propylpropan-1-amine?

The canonical SMILES for 1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-propylpropan-1-amine is CCCNC(CC)c1ccccc1Sc1nc(C)ns1.

What is the InChIKey of 1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-propylpropan-1-amine?

The InChIKey is HFDYZLPXQYQBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S2/c1-4-10-16-13(5-2)12-8-6-7-9-14(12)19-15-17-11(3)18-20-15/h6-9,13,16H,4-5,10H2,1-3H3.

What are the key properties of 1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-propylpropan-1-amine?

1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-propylpropan-1-amine has a molecular weight of 307.49 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-propylpropan-1-amine is sourced from PubChem (CID 115995903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115995903 — identifiers, structure, computed properties (public domain)

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