N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline

C13H13F3N2S2 — CID 43786006

IUPACN-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline
SMILESCc1ncsc1C(C)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2S2/c1-8-12(19-7-17-8)9(2)18-10-3-5-11(6-4-10)20-13(14,15)16/h3-7,9,18H,1-2H3
InChIKeyHTNJHQMSYMTYLI-UHFFFAOYSA-N
MW318.39 g/mol
LogP5.24
Rot. Bonds4

About N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline

N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline (PubChem CID 43786006) has the molecular formula C13H13F3N2S2 and a molecular weight of 318.39 g/mol. Its IUPAC name is N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline
PubChem CID43786006
Molecular FormulaC13H13F3N2S2
Molecular Weight318.39 g/mol
Exact Mass318.05
IUPAC NameN-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline
SMILESCc1ncsc1C(C)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2S2/c1-8-12(19-7-17-8)9(2)18-10-3-5-11(6-4-10)20-13(14,15)16/h3-7,9,18H,1-2H3
InChIKeyHTNJHQMSYMTYLI-UHFFFAOYSA-N
XLogP5.24
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.39
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
CID 43760127
4-chloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43762336
N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43756143
N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
CID 43785848
2,6-dibromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 107597040
3-methylsulfanyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43757342
1-methyl-3-[4-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]phenyl]urea
CID 43790812
N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(1H-pyrazol-5-yl)aniline
CID 43788715
2-chloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridin-4-amine
CID 80528014
N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 43782778
4-methoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
CID 43779859
N-cyclopropyl-4-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzamide
CID 43781900

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline (CID 43786006) is N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline is Cc1ncsc1C(C)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is HTNJHQMSYMTYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S2/c1-8-12(19-7-17-8)9(2)18-10-3-5-11(6-4-10)20-13(14,15)16/h3-7,9,18H,1-2H3.
What are the key properties of N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline?
N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 318.39 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 43786006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).