4-propylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine

C8H12F3N3O2S2 — CID 103363601

IUPAC4-propylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
SMILESCCCS(=O)(=O)c1c(N)nsc1NCC(F)(F)F
InChIInChI=1S/C8H12F3N3O2S2/c1-2-3-18(15,16)5-6(12)14-17-7(5)13-4-8(9,10)11/h13H,2-4H2,1H3,(H2,12,14)
InChIKeyARXIPVSGIMMEAI-UHFFFAOYSA-N
MW303.33 g/mol
LogP1.88
Rot. Bonds5

About 4-propylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine

4-propylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine (PubChem CID 103363601) has the molecular formula C8H12F3N3O2S2 and a molecular weight of 303.33 g/mol. Its IUPAC name is 4-propylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-propylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
PubChem CID103363601
Molecular FormulaC8H12F3N3O2S2
Molecular Weight303.33 g/mol
Exact Mass303.03
IUPAC Name4-propylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
SMILESCCCS(=O)(=O)c1c(N)nsc1NCC(F)(F)F
InChIInChI=1S/C8H12F3N3O2S2/c1-2-3-18(15,16)5-6(12)14-17-7(5)13-4-8(9,10)11/h13H,2-4H2,1H3,(H2,12,14)
InChIKeyARXIPVSGIMMEAI-UHFFFAOYSA-N
XLogP1.88
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-propylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-propylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine (CID 103363601) is 4-propylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-propylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-propylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine is CCCS(=O)(=O)c1c(N)nsc1NCC(F)(F)F.
What is the InChIKey of 4-propylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine?
The InChIKey is ARXIPVSGIMMEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2S2/c1-2-3-18(15,16)5-6(12)14-17-7(5)13-4-8(9,10)11/h13H,2-4H2,1H3,(H2,12,14).
What are the key properties of 4-propylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine?
4-propylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine has a molecular weight of 303.33 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103363601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).