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

C9H14F3N3O2S2 — CID 103361152

IUPAC4-propylsulfonyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
SMILESCCCS(=O)(=O)c1c(N)nsc1NCCC(F)(F)F
InChIInChI=1S/C9H14F3N3O2S2/c1-2-5-19(16,17)6-7(13)15-18-8(6)14-4-3-9(10,11)12/h14H,2-5H2,1H3,(H2,13,15)
InChIKeyAQHBTTDMYMLSGL-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.27
Rot. Bonds6

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

4-propylsulfonyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine (PubChem CID 103361152) has the molecular formula C9H14F3N3O2S2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 4-propylsulfonyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-propylsulfonyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
PubChem CID103361152
Molecular FormulaC9H14F3N3O2S2
Molecular Weight317.36 g/mol
Exact Mass317.05
IUPAC Name4-propylsulfonyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
SMILESCCCS(=O)(=O)c1c(N)nsc1NCCC(F)(F)F
InChIInChI=1S/C9H14F3N3O2S2/c1-2-5-19(16,17)6-7(13)15-18-8(6)14-4-3-9(10,11)12/h14H,2-5H2,1H3,(H2,13,15)
InChIKeyAQHBTTDMYMLSGL-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

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Frequently Asked Questions

What is the IUPAC name of 4-propylsulfonyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-propylsulfonyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine (CID 103361152) is 4-propylsulfonyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-propylsulfonyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-propylsulfonyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine is CCCS(=O)(=O)c1c(N)nsc1NCCC(F)(F)F.
What is the InChIKey of 4-propylsulfonyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine?
The InChIKey is AQHBTTDMYMLSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2S2/c1-2-5-19(16,17)6-7(13)15-18-8(6)14-4-3-9(10,11)12/h14H,2-5H2,1H3,(H2,13,15).
What are the key properties of 4-propylsulfonyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine?
4-propylsulfonyl-5-N-(3,3,3-trifluoropropyl)-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-propylsulfonyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103361152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).