4-propylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine

C9H14F3N3O2S3 — CID 106434265

IUPAC4-propylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine
SMILESCCCS(=O)(=O)c1c(N)nsc1NCCSC(F)(F)F
InChIInChI=1S/C9H14F3N3O2S3/c1-2-5-20(16,17)6-7(13)15-19-8(6)14-3-4-18-9(10,11)12/h14H,2-5H2,1H3,(H2,13,15)
InChIKeyVDGUTETZWSBMNP-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.57
Rot. Bonds7

About 4-propylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine

4-propylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine (PubChem CID 106434265) has the molecular formula C9H14F3N3O2S3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-propylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-propylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine
PubChem CID106434265
Molecular FormulaC9H14F3N3O2S3
Molecular Weight349.43 g/mol
Exact Mass349.02
IUPAC Name4-propylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine
SMILESCCCS(=O)(=O)c1c(N)nsc1NCCSC(F)(F)F
InChIInChI=1S/C9H14F3N3O2S3/c1-2-5-20(16,17)6-7(13)15-19-8(6)14-3-4-18-9(10,11)12/h14H,2-5H2,1H3,(H2,13,15)
InChIKeyVDGUTETZWSBMNP-UHFFFAOYSA-N
XLogP2.57
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-propylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine (CID 106434265) is 4-propylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-propylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-propylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine is CCCS(=O)(=O)c1c(N)nsc1NCCSC(F)(F)F.
What is the InChIKey of 4-propylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine?
The InChIKey is VDGUTETZWSBMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2S3/c1-2-5-20(16,17)6-7(13)15-19-8(6)14-3-4-18-9(10,11)12/h14H,2-5H2,1H3,(H2,13,15).
What are the key properties of 4-propylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine?
4-propylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine has a molecular weight of 349.43 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 106434265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).