4-methyl-5-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2-thiazole-3,5-diamine

C12H12F3N3S — CID 103361072

IUPAC4-methyl-5-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2-thiazole-3,5-diamine
SMILESCc1c(N)nsc1NCc1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3N3S/c1-7-10(16)18-19-11(7)17-6-8-4-2-3-5-9(8)12(13,14)15/h2-5,17H,6H2,1H3,(H2,16,18)
InChIKeyOTGXAVQJXHMXNF-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.66
Rot. Bonds3

About 4-methyl-5-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2-thiazole-3,5-diamine

4-methyl-5-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2-thiazole-3,5-diamine (PubChem CID 103361072) has the molecular formula C12H12F3N3S and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-methyl-5-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-methyl-5-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2-thiazole-3,5-diamine
PubChem CID103361072
Molecular FormulaC12H12F3N3S
Molecular Weight287.31 g/mol
Exact Mass287.07
IUPAC Name4-methyl-5-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2-thiazole-3,5-diamine
SMILESCc1c(N)nsc1NCc1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3N3S/c1-7-10(16)18-19-11(7)17-6-8-4-2-3-5-9(8)12(13,14)15/h2-5,17H,6H2,1H3,(H2,16,18)
InChIKeyOTGXAVQJXHMXNF-UHFFFAOYSA-N
XLogP3.66
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-methyl-5-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2-thiazole-3,5-diamine (CID 103361072) is 4-methyl-5-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-methyl-5-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-methyl-5-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2-thiazole-3,5-diamine is Cc1c(N)nsc1NCc1ccccc1C(F)(F)F.
What is the InChIKey of 4-methyl-5-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2-thiazole-3,5-diamine?
The InChIKey is OTGXAVQJXHMXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S/c1-7-10(16)18-19-11(7)17-6-8-4-2-3-5-9(8)12(13,14)15/h2-5,17H,6H2,1H3,(H2,16,18).
What are the key properties of 4-methyl-5-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2-thiazole-3,5-diamine?
4-methyl-5-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2-thiazole-3,5-diamine has a molecular weight of 287.31 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103361072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).