4-ethylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine

C9H14F3N3O2S2 — CID 103364945

IUPAC4-ethylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1NCCCC(F)(F)F
InChIInChI=1S/C9H14F3N3O2S2/c1-2-19(16,17)6-7(13)15-18-8(6)14-5-3-4-9(10,11)12/h14H,2-5H2,1H3,(H2,13,15)
InChIKeyOCHVIESGXDVDCL-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.27
Rot. Bonds6

About 4-ethylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine

4-ethylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine (PubChem CID 103364945) has the molecular formula C9H14F3N3O2S2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 4-ethylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-ethylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
PubChem CID103364945
Molecular FormulaC9H14F3N3O2S2
Molecular Weight317.36 g/mol
Exact Mass317.05
IUPAC Name4-ethylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1NCCCC(F)(F)F
InChIInChI=1S/C9H14F3N3O2S2/c1-2-19(16,17)6-7(13)15-18-8(6)14-5-3-4-9(10,11)12/h14H,2-5H2,1H3,(H2,13,15)
InChIKeyOCHVIESGXDVDCL-UHFFFAOYSA-N
XLogP2.27
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-ethylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine (CID 103364945) is 4-ethylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-ethylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-ethylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine is CCS(=O)(=O)c1c(N)nsc1NCCCC(F)(F)F.
What is the InChIKey of 4-ethylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
The InChIKey is OCHVIESGXDVDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2S2/c1-2-19(16,17)6-7(13)15-18-8(6)14-5-3-4-9(10,11)12/h14H,2-5H2,1H3,(H2,13,15).
What are the key properties of 4-ethylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
4-ethylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine has a molecular weight of 317.36 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103364945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).