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

C11H18F3N3O2S2 — CID 103364980

IUPAC4-propylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine
SMILESCCCS(=O)(=O)c1c(N)nsc1NCCCCC(F)(F)F
InChIInChI=1S/C11H18F3N3O2S2/c1-2-7-21(18,19)8-9(15)17-20-10(8)16-6-4-3-5-11(12,13)14/h16H,2-7H2,1H3,(H2,15,17)
InChIKeyQNMJZKWWWNYRSF-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.05
Rot. Bonds8

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

4-propylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine (PubChem CID 103364980) has the molecular formula C11H18F3N3O2S2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 4-propylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-propylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine
PubChem CID103364980
Molecular FormulaC11H18F3N3O2S2
Molecular Weight345.41 g/mol
Exact Mass345.08
IUPAC Name4-propylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine
SMILESCCCS(=O)(=O)c1c(N)nsc1NCCCCC(F)(F)F
InChIInChI=1S/C11H18F3N3O2S2/c1-2-7-21(18,19)8-9(15)17-20-10(8)16-6-4-3-5-11(12,13)14/h16H,2-7H2,1H3,(H2,15,17)
InChIKeyQNMJZKWWWNYRSF-UHFFFAOYSA-N
XLogP3.05
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.05
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-propylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-propylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine (CID 103364980) is 4-propylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-propylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-propylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine is CCCS(=O)(=O)c1c(N)nsc1NCCCCC(F)(F)F.
What is the InChIKey of 4-propylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine?
The InChIKey is QNMJZKWWWNYRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O2S2/c1-2-7-21(18,19)8-9(15)17-20-10(8)16-6-4-3-5-11(12,13)14/h16H,2-7H2,1H3,(H2,15,17).
What are the key properties of 4-propylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine?
4-propylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine has a molecular weight of 345.41 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103364980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).