N-[2-tert-butylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine

C13H21F3N2S2 — CID 106783294

IUPACN-[2-tert-butylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(CSC(C)(C)C)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C13H21F3N2S2/c1-5-6-17-9(8-19-12(2,3)4)10-7-18-11(20-10)13(14,15)16/h7,9,17H,5-6,8H2,1-4H3
InChIKeyMJLJVIGKHFNPLP-UHFFFAOYSA-N
MW326.45 g/mol
LogP4.73
Rot. Bonds6

About N-[2-tert-butylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine

N-[2-tert-butylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine (PubChem CID 106783294) has the molecular formula C13H21F3N2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is N-[2-tert-butylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-tert-butylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
PubChem CID106783294
Molecular FormulaC13H21F3N2S2
Molecular Weight326.45 g/mol
Exact Mass326.11
IUPAC NameN-[2-tert-butylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(CSC(C)(C)C)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C13H21F3N2S2/c1-5-6-17-9(8-19-12(2,3)4)10-7-18-11(20-10)13(14,15)16/h7,9,17H,5-6,8H2,1-4H3
InChIKeyMJLJVIGKHFNPLP-UHFFFAOYSA-N
XLogP4.73
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-propan-2-ylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 106783290
3,3-dimethyl-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine
CID 106783238
4-ethoxy-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine
CID 106786273
N-[2-thiophen-2-yl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 106783159
N-[2,2-dimethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 106783469
N-ethyl-2-[(2-methylpropan-2-yl)oxy]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine
CID 106785123
N-methyl-2-propan-2-ylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine
CID 106783288
N-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]nonan-1-amine
CID 106786044
N-[furan-3-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 106783247
N-[thiolan-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 106783552
N-[2-cyclopropyl-2-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 106783709
N-[(5-bromothiophen-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 106785723

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine?
The IUPAC name of N-[2-tert-butylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine (CID 106783294) is N-[2-tert-butylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-tert-butylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-tert-butylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine is CCCNC(CSC(C)(C)C)c1cnc(C(F)(F)F)s1.
What is the InChIKey of N-[2-tert-butylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine?
The InChIKey is MJLJVIGKHFNPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2S2/c1-5-6-17-9(8-19-12(2,3)4)10-7-18-11(20-10)13(14,15)16/h7,9,17H,5-6,8H2,1-4H3.
What are the key properties of N-[2-tert-butylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine?
N-[2-tert-butylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine has a molecular weight of 326.45 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine is sourced from PubChem (CID 106783294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).