5-pentan-3-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine

C11H19F3N2S2 — CID 106431811

IUPAC5-pentan-3-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
SMILESCCC(CC)C1CN=C(NCCSC(F)(F)F)S1
InChIInChI=1S/C11H19F3N2S2/c1-3-8(4-2)9-7-16-10(18-9)15-5-6-17-11(12,13)14/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyLYRFMJJKXOEXDN-UHFFFAOYSA-N
MW300.42 g/mol
LogP3.74
Rot. Bonds6

About 5-pentan-3-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine

5-pentan-3-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 106431811) has the molecular formula C11H19F3N2S2 and a molecular weight of 300.42 g/mol. Its IUPAC name is 5-pentan-3-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-pentan-3-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID106431811
Molecular FormulaC11H19F3N2S2
Molecular Weight300.42 g/mol
Exact Mass300.09
IUPAC Name5-pentan-3-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
SMILESCCC(CC)C1CN=C(NCCSC(F)(F)F)S1
InChIInChI=1S/C11H19F3N2S2/c1-3-8(4-2)9-7-16-10(18-9)15-5-6-17-11(12,13)14/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyLYRFMJJKXOEXDN-UHFFFAOYSA-N
XLogP3.74
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.74
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 5-pentan-3-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of 5-pentan-3-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine (CID 106431811) is 5-pentan-3-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for 5-pentan-3-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for 5-pentan-3-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine is CCC(CC)C1CN=C(NCCSC(F)(F)F)S1.
What is the InChIKey of 5-pentan-3-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is LYRFMJJKXOEXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2S2/c1-3-8(4-2)9-7-16-10(18-9)15-5-6-17-11(12,13)14/h8-9H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 5-pentan-3-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine?
5-pentan-3-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 300.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentan-3-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 106431811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).