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

C12H12F2N2S2 — CID 60941991

IUPAC4-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCc1ncc(CNc2ccc(SC(F)F)cc2)s1
InChIInChI=1S/C12H12F2N2S2/c1-8-15-6-11(17-8)7-16-9-2-4-10(5-3-9)18-12(13)14/h2-6,12,16H,7H2,1H3
InChIKeyNKJNAJOROOPKJY-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.38
Rot. Bonds5

About 4-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline

4-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline (PubChem CID 60941991) has the molecular formula C12H12F2N2S2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
PubChem CID60941991
Molecular FormulaC12H12F2N2S2
Molecular Weight286.37 g/mol
Exact Mass286.04
IUPAC Name4-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCc1ncc(CNc2ccc(SC(F)F)cc2)s1
InChIInChI=1S/C12H12F2N2S2/c1-8-15-6-11(17-8)7-16-9-2-4-10(5-3-9)18-12(13)14/h2-6,12,16H,7H2,1H3
InChIKeyNKJNAJOROOPKJY-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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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The IUPAC name of 4-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline (CID 60941991) is 4-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline is Cc1ncc(CNc2ccc(SC(F)F)cc2)s1.
What is the InChIKey of 4-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The InChIKey is NKJNAJOROOPKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2S2/c1-8-15-6-11(17-8)7-16-9-2-4-10(5-3-9)18-12(13)14/h2-6,12,16H,7H2,1H3.
What are the key properties of 4-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
4-(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 4-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline is sourced from PubChem (CID 60941991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).