N-[1-(1,3-thiazol-2-ylsulfanyl)propyl]-4-(trifluoromethyl)aniline

C13H13F3N2S2 — CID 58639259

IUPACN-[1-(1,3-thiazol-2-ylsulfanyl)propyl]-4-(trifluoromethyl)aniline
SMILESCCC(Nc1ccc(C(F)(F)F)cc1)Sc1nccs1
InChIInChI=1S/C13H13F3N2S2/c1-2-11(20-12-17-7-8-19-12)18-10-5-3-9(4-6-10)13(14,15)16/h3-8,11,18H,2H2,1H3
InChIKeyDYOVFXSEYPGWBQ-UHFFFAOYSA-N
MW318.39 g/mol
LogP5.10
Rot. Bonds5

About N-[1-(1,3-thiazol-2-ylsulfanyl)propyl]-4-(trifluoromethyl)aniline

N-[1-(1,3-thiazol-2-ylsulfanyl)propyl]-4-(trifluoromethyl)aniline (PubChem CID 58639259) has the molecular formula C13H13F3N2S2 and a molecular weight of 318.39 g/mol. Its IUPAC name is N-[1-(1,3-thiazol-2-ylsulfanyl)propyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[1-(1,3-thiazol-2-ylsulfanyl)propyl]-4-(trifluoromethyl)aniline
PubChem CID58639259
Molecular FormulaC13H13F3N2S2
Molecular Weight318.39 g/mol
Exact Mass318.05
IUPAC NameN-[1-(1,3-thiazol-2-ylsulfanyl)propyl]-4-(trifluoromethyl)aniline
SMILESCCC(Nc1ccc(C(F)(F)F)cc1)Sc1nccs1
InChIInChI=1S/C13H13F3N2S2/c1-2-11(20-12-17-7-8-19-12)18-10-5-3-9(4-6-10)13(14,15)16/h3-8,11,18H,2H2,1H3
InChIKeyDYOVFXSEYPGWBQ-UHFFFAOYSA-N
XLogP5.10
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.39
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-thiazol-2-ylsulfanyl)propyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[1-(1,3-thiazol-2-ylsulfanyl)propyl]-4-(trifluoromethyl)aniline (CID 58639259) is N-[1-(1,3-thiazol-2-ylsulfanyl)propyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[1-(1,3-thiazol-2-ylsulfanyl)propyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[1-(1,3-thiazol-2-ylsulfanyl)propyl]-4-(trifluoromethyl)aniline is CCC(Nc1ccc(C(F)(F)F)cc1)Sc1nccs1.
What is the InChIKey of N-[1-(1,3-thiazol-2-ylsulfanyl)propyl]-4-(trifluoromethyl)aniline?
The InChIKey is DYOVFXSEYPGWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S2/c1-2-11(20-12-17-7-8-19-12)18-10-5-3-9(4-6-10)13(14,15)16/h3-8,11,18H,2H2,1H3.
What are the key properties of N-[1-(1,3-thiazol-2-ylsulfanyl)propyl]-4-(trifluoromethyl)aniline?
N-[1-(1,3-thiazol-2-ylsulfanyl)propyl]-4-(trifluoromethyl)aniline has a molecular weight of 318.39 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-thiazol-2-ylsulfanyl)propyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 58639259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).