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

C12H12F2N2S2 — CID 54868732

IUPAC2-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCc1ncc(CNc2ccccc2SC(F)F)s1
InChIInChI=1S/C12H12F2N2S2/c1-8-15-6-9(17-8)7-16-10-4-2-3-5-11(10)18-12(13)14/h2-6,12,16H,7H2,1H3
InChIKeyNLDXLPGDSXITPO-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.38
Rot. Bonds5

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

2-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline (PubChem CID 54868732) has the molecular formula C12H12F2N2S2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
PubChem CID54868732
Molecular FormulaC12H12F2N2S2
Molecular Weight286.37 g/mol
Exact Mass286.04
IUPAC Name2-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCc1ncc(CNc2ccccc2SC(F)F)s1
InChIInChI=1S/C12H12F2N2S2/c1-8-15-6-9(17-8)7-16-10-4-2-3-5-11(10)18-12(13)14/h2-6,12,16H,7H2,1H3
InChIKeyNLDXLPGDSXITPO-UHFFFAOYSA-N
XLogP4.38
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(difluoromethylsulfanyl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline
CID 54883167
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethoxy)aniline
CID 54868778
3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 103697075
2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868744
5-[[2-(difluoromethylsulfanyl)anilino]methyl]thiophene-2-carboxylic acid
CID 103232605
6-[[2-(difluoromethylsulfanyl)anilino]methyl]pyridin-3-ol
CID 79776271
2,6-difluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941776
5-fluoro-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941542
N,N-diethyl-5-[(2-methylsulfanylanilino)methyl]-1,3-thiazol-2-amine
CID 43780954
N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinolin-5-amine
CID 54868733
N-[(2-methyl-1,3-thiazol-5-yl)methyl]isoquinolin-5-amine
CID 54868726
2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methylpyridin-3-ol
CID 79163162

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline (CID 54868732) is 2-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline is Cc1ncc(CNc2ccccc2SC(F)F)s1.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The InChIKey is NLDXLPGDSXITPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2S2/c1-8-15-6-9(17-8)7-16-10-4-2-3-5-11(10)18-12(13)14/h2-6,12,16H,7H2,1H3.
What are the key properties of 2-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
2-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline has a molecular weight of 286.37 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline is sourced from PubChem (CID 54868732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).