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

C10H16F3N3O3S2 — CID 103361722

IUPAC4-propylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine
SMILESCCCS(=O)(=O)c1c(N)nsc1NCCOCC(F)(F)F
InChIInChI=1S/C10H16F3N3O3S2/c1-2-5-21(17,18)7-8(14)16-20-9(7)15-3-4-19-6-10(11,12)13/h15H,2-6H2,1H3,(H2,14,16)
InChIKeyKJIPQPXSGWSZOW-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.90
Rot. Bonds8

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

4-propylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine (PubChem CID 103361722) has the molecular formula C10H16F3N3O3S2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 4-propylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-propylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine
PubChem CID103361722
Molecular FormulaC10H16F3N3O3S2
Molecular Weight347.38 g/mol
Exact Mass347.06
IUPAC Name4-propylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine
SMILESCCCS(=O)(=O)c1c(N)nsc1NCCOCC(F)(F)F
InChIInChI=1S/C10H16F3N3O3S2/c1-2-5-21(17,18)7-8(14)16-20-9(7)15-3-4-19-6-10(11,12)13/h15H,2-6H2,1H3,(H2,14,16)
InChIKeyKJIPQPXSGWSZOW-UHFFFAOYSA-N
XLogP1.90
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.90
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-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-propylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine (CID 103361722) is 4-propylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-propylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-propylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine is CCCS(=O)(=O)c1c(N)nsc1NCCOCC(F)(F)F.
What is the InChIKey of 4-propylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine?
The InChIKey is KJIPQPXSGWSZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O3S2/c1-2-5-21(17,18)7-8(14)16-20-9(7)15-3-4-19-6-10(11,12)13/h15H,2-6H2,1H3,(H2,14,16).
What are the key properties of 4-propylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine?
4-propylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine has a molecular weight of 347.38 g/mol, XLogP of 1.90, 8 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-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103361722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).