4-cyclopropylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine

C9H12F3N3O2S3 — CID 106434260

IUPAC4-cyclopropylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine
SMILESNc1nsc(NCCSC(F)(F)F)c1S(=O)(=O)C1CC1
InChIInChI=1S/C9H12F3N3O2S3/c10-9(11,12)18-4-3-14-8-6(7(13)15-19-8)20(16,17)5-1-2-5/h5,14H,1-4H2,(H2,13,15)
InChIKeyLDYKITHETUYMOS-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.33
Rot. Bonds6

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

4-cyclopropylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine (PubChem CID 106434260) has the molecular formula C9H12F3N3O2S3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 4-cyclopropylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-cyclopropylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine
PubChem CID106434260
Molecular FormulaC9H12F3N3O2S3
Molecular Weight347.41 g/mol
Exact Mass347.00
IUPAC Name4-cyclopropylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine
SMILESNc1nsc(NCCSC(F)(F)F)c1S(=O)(=O)C1CC1
InChIInChI=1S/C9H12F3N3O2S3/c10-9(11,12)18-4-3-14-8-6(7(13)15-19-8)20(16,17)5-1-2-5/h5,14H,1-4H2,(H2,13,15)
InChIKeyLDYKITHETUYMOS-UHFFFAOYSA-N
XLogP2.33
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.33
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-cyclopropylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-cyclopropylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine (CID 106434260) is 4-cyclopropylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-cyclopropylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-cyclopropylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine is Nc1nsc(NCCSC(F)(F)F)c1S(=O)(=O)C1CC1.
What is the InChIKey of 4-cyclopropylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine?
The InChIKey is LDYKITHETUYMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S3/c10-9(11,12)18-4-3-14-8-6(7(13)15-19-8)20(16,17)5-1-2-5/h5,14H,1-4H2,(H2,13,15).
What are the key properties of 4-cyclopropylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine?
4-cyclopropylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine has a molecular weight of 347.41 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropylsulfonyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 106434260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).