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

C10H16F3N3O2S2 — CID 103364954

IUPAC4-propylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
SMILESCCCS(=O)(=O)c1c(N)nsc1NCCCC(F)(F)F
InChIInChI=1S/C10H16F3N3O2S2/c1-2-6-20(17,18)7-8(14)16-19-9(7)15-5-3-4-10(11,12)13/h15H,2-6H2,1H3,(H2,14,16)
InChIKeyONICOZMTECJFPP-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.66
Rot. Bonds7

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

4-propylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine (PubChem CID 103364954) has the molecular formula C10H16F3N3O2S2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 4-propylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-propylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
PubChem CID103364954
Molecular FormulaC10H16F3N3O2S2
Molecular Weight331.39 g/mol
Exact Mass331.06
IUPAC Name4-propylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
SMILESCCCS(=O)(=O)c1c(N)nsc1NCCCC(F)(F)F
InChIInChI=1S/C10H16F3N3O2S2/c1-2-6-20(17,18)7-8(14)16-19-9(7)15-5-3-4-10(11,12)13/h15H,2-6H2,1H3,(H2,14,16)
InChIKeyONICOZMTECJFPP-UHFFFAOYSA-N
XLogP2.66
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.66
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-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-propylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine (CID 103364954) is 4-propylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-propylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-propylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine is CCCS(=O)(=O)c1c(N)nsc1NCCCC(F)(F)F.
What is the InChIKey of 4-propylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
The InChIKey is ONICOZMTECJFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O2S2/c1-2-6-20(17,18)7-8(14)16-19-9(7)15-5-3-4-10(11,12)13/h15H,2-6H2,1H3,(H2,14,16).
What are the key properties of 4-propylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
4-propylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine has a molecular weight of 331.39 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103364954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).