N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline

C13H13F3N2S2 — CID 60941301

IUPACN-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCc1ncc(CNc2ccccc2SCC(F)(F)F)s1
InChIInChI=1S/C13H13F3N2S2/c1-9-17-6-10(20-9)7-18-11-4-2-3-5-12(11)19-8-13(14,15)16/h2-6,18H,7-8H2,1H3
InChIKeyFBXQURCMBIMSPP-UHFFFAOYSA-N
MW318.39 g/mol
LogP4.72
Rot. Bonds5

About N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline

N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline (PubChem CID 60941301) has the molecular formula C13H13F3N2S2 and a molecular weight of 318.39 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
PubChem CID60941301
Molecular FormulaC13H13F3N2S2
Molecular Weight318.39 g/mol
Exact Mass318.05
IUPAC NameN-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCc1ncc(CNc2ccccc2SCC(F)(F)F)s1
InChIInChI=1S/C13H13F3N2S2/c1-9-17-6-10(20-9)7-18-11-4-2-3-5-12(11)19-8-13(14,15)16/h2-6,18H,7-8H2,1H3
InChIKeyFBXQURCMBIMSPP-UHFFFAOYSA-N
XLogP4.72
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The IUPAC name of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline (CID 60941301) is N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline is Cc1ncc(CNc2ccccc2SCC(F)(F)F)s1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The InChIKey is FBXQURCMBIMSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S2/c1-9-17-6-10(20-9)7-18-11-4-2-3-5-12(11)19-8-13(14,15)16/h2-6,18H,7-8H2,1H3.
What are the key properties of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline?
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline has a molecular weight of 318.39 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline is sourced from PubChem (CID 60941301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).