4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine

C₁₃H₁₃F₂N₃S — CID 103360173

About 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine

4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine (PubChem CID 103360173) has the molecular formula C₁₃H₁₃F₂N₃S and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine.

Molecular Properties

• Compound Name: 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine
• PubChem CID: 103360173
• Molecular Formula: C₁₃H₁₃F₂N₃S
• Molecular Weight: 281.33 g/mol
• Exact Mass: 281.08
• IUPAC Name: 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine
• SMILES: Nc1nsc(NCc2ccc(F)c(F)c2)c1C1CC1
• InChI: InChI=1S/C13H13F2N3S/c14-9-4-1-7(5-10(9)15)6-17-13-11(8-2-3-8)12(16)18-19-13/h1,4-5,8,17H,2-3,6H2,(H2,16,18)
• InChIKey: CJNATTWRYNXADA-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 50.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	281.33
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine?

The IUPAC name of 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine (CID 103360173) is 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine.

What is the SMILES notation for 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine?

The canonical SMILES for 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine is Nc1nsc(NCc2ccc(F)c(F)c2)c1C1CC1.

What is the InChIKey of 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine?

The InChIKey is CJNATTWRYNXADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3S/c14-9-4-1-7(5-10(9)15)6-17-13-11(8-2-3-8)12(16)18-19-13/h1,4-5,8,17H,2-3,6H2,(H2,16,18).

What are the key properties of 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine?

4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine has a molecular weight of 281.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103360173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103360173 — identifiers, structure, computed properties (public domain)

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