4-methyl-5-(4,4,4-trifluorobutylsulfanyl)-1,3-thiazol-2-amine

C8H11F3N2S2 — CID 115514150

IUPAC4-methyl-5-(4,4,4-trifluorobutylsulfanyl)-1,3-thiazol-2-amine
SMILESCc1nc(N)sc1SCCCC(F)(F)F
InChIInChI=1S/C8H11F3N2S2/c1-5-6(15-7(12)13-5)14-4-2-3-8(9,10)11/h2-4H2,1H3,(H2,12,13)
InChIKeyIGXSXASZUKPHEW-UHFFFAOYSA-N
MW256.32 g/mol
LogP3.47
Rot. Bonds4

About 4-methyl-5-(4,4,4-trifluorobutylsulfanyl)-1,3-thiazol-2-amine

4-methyl-5-(4,4,4-trifluorobutylsulfanyl)-1,3-thiazol-2-amine (PubChem CID 115514150) has the molecular formula C8H11F3N2S2 and a molecular weight of 256.32 g/mol. Its IUPAC name is 4-methyl-5-(4,4,4-trifluorobutylsulfanyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-methyl-5-(4,4,4-trifluorobutylsulfanyl)-1,3-thiazol-2-amine
PubChem CID115514150
Molecular FormulaC8H11F3N2S2
Molecular Weight256.32 g/mol
Exact Mass256.03
IUPAC Name4-methyl-5-(4,4,4-trifluorobutylsulfanyl)-1,3-thiazol-2-amine
SMILESCc1nc(N)sc1SCCCC(F)(F)F
InChIInChI=1S/C8H11F3N2S2/c1-5-6(15-7(12)13-5)14-4-2-3-8(9,10)11/h2-4H2,1H3,(H2,12,13)
InChIKeyIGXSXASZUKPHEW-UHFFFAOYSA-N
XLogP3.47
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-5-(4,4,4-trifluorobutylsulfanyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-methyl-5-(4,4,4-trifluorobutylsulfanyl)-1,3-thiazol-2-amine (CID 115514150) is 4-methyl-5-(4,4,4-trifluorobutylsulfanyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-methyl-5-(4,4,4-trifluorobutylsulfanyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-methyl-5-(4,4,4-trifluorobutylsulfanyl)-1,3-thiazol-2-amine is Cc1nc(N)sc1SCCCC(F)(F)F.
What is the InChIKey of 4-methyl-5-(4,4,4-trifluorobutylsulfanyl)-1,3-thiazol-2-amine?
The InChIKey is IGXSXASZUKPHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2S2/c1-5-6(15-7(12)13-5)14-4-2-3-8(9,10)11/h2-4H2,1H3,(H2,12,13).
What are the key properties of 4-methyl-5-(4,4,4-trifluorobutylsulfanyl)-1,3-thiazol-2-amine?
4-methyl-5-(4,4,4-trifluorobutylsulfanyl)-1,3-thiazol-2-amine has a molecular weight of 256.32 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(4,4,4-trifluorobutylsulfanyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 115514150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).