2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine

C13H13F3N2S2 — CID 63830413

IUPAC2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
SMILESFC(F)(F)Sc1ccc(CNCCc2cscn2)cc1
InChIInChI=1S/C13H13F3N2S2/c14-13(15,16)20-12-3-1-10(2-4-12)7-17-6-5-11-8-19-9-18-11/h1-4,8-9,17H,5-7H2
InChIKeyBNTXRCFXYGNGBL-UHFFFAOYSA-N
MW318.39 g/mol
LogP4.09
Rot. Bonds6

About 2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine

2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 63830413) has the molecular formula C13H13F3N2S2 and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
PubChem CID63830413
Molecular FormulaC13H13F3N2S2
Molecular Weight318.39 g/mol
Exact Mass318.05
IUPAC Name2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
SMILESFC(F)(F)Sc1ccc(CNCCc2cscn2)cc1
InChIInChI=1S/C13H13F3N2S2/c14-13(15,16)20-12-3-1-10(2-4-12)7-17-6-5-11-8-19-9-18-11/h1-4,8-9,17H,5-7H2
InChIKeyBNTXRCFXYGNGBL-UHFFFAOYSA-N
XLogP4.09
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 54.09
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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Related Compounds

N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 115683711
N-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 81145010
3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 113263640
2-methyl-4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline
CID 63824138
N-(1,3-thiazol-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]methanamine
CID 60721281
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 66473626
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 60699399
N-[[3-(difluoromethyl)phenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 115526517
4-[2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]aniline
CID 63825390
6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]pyridin-3-ol
CID 79794984
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine
CID 63280056
2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29298157

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of 2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine (CID 63830413) is 2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine is FC(F)(F)Sc1ccc(CNCCc2cscn2)cc1.
What is the InChIKey of 2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is BNTXRCFXYGNGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S2/c14-13(15,16)20-12-3-1-10(2-4-12)7-17-6-5-11-8-19-9-18-11/h1-4,8-9,17H,5-7H2.
What are the key properties of 2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 318.39 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 63830413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).