2-N-[1-(6-methyl-1-benzothiophen-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine

C15H14F3N5S — CID 57135277

IUPAC2-N-[1-(6-methyl-1-benzothiophen-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc2cc(C(C)Nc3nc(N)nc(C(F)(F)F)n3)sc2c1
InChIInChI=1S/C15H14F3N5S/c1-7-3-4-9-6-10(24-11(9)5-7)8(2)20-14-22-12(15(16,17)18)21-13(19)23-14/h3-6,8H,1-2H3,(H3,19,20,21,22,23)
InChIKeyRNIJUYYUMHSMCG-UHFFFAOYSA-N
MW353.37 g/mol
LogP4.17
Rot. Bonds3

About 2-N-[1-(6-methyl-1-benzothiophen-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine

2-N-[1-(6-methyl-1-benzothiophen-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 57135277) has the molecular formula C15H14F3N5S and a molecular weight of 353.37 g/mol. Its IUPAC name is 2-N-[1-(6-methyl-1-benzothiophen-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(6-methyl-1-benzothiophen-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
PubChem CID57135277
Molecular FormulaC15H14F3N5S
Molecular Weight353.37 g/mol
Exact Mass353.09
IUPAC Name2-N-[1-(6-methyl-1-benzothiophen-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc2cc(C(C)Nc3nc(N)nc(C(F)(F)F)n3)sc2c1
InChIInChI=1S/C15H14F3N5S/c1-7-3-4-9-6-10(24-11(9)5-7)8(2)20-14-22-12(15(16,17)18)21-13(19)23-14/h3-6,8H,1-2H3,(H3,19,20,21,22,23)
InChIKeyRNIJUYYUMHSMCG-UHFFFAOYSA-N
XLogP4.17
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(6-methyl-1-benzothiophen-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[1-(6-methyl-1-benzothiophen-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine (CID 57135277) is 2-N-[1-(6-methyl-1-benzothiophen-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(6-methyl-1-benzothiophen-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[1-(6-methyl-1-benzothiophen-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine is Cc1ccc2cc(C(C)Nc3nc(N)nc(C(F)(F)F)n3)sc2c1.
What is the InChIKey of 2-N-[1-(6-methyl-1-benzothiophen-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is RNIJUYYUMHSMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5S/c1-7-3-4-9-6-10(24-11(9)5-7)8(2)20-14-22-12(15(16,17)18)21-13(19)23-14/h3-6,8H,1-2H3,(H3,19,20,21,22,23).
What are the key properties of 2-N-[1-(6-methyl-1-benzothiophen-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
2-N-[1-(6-methyl-1-benzothiophen-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 353.37 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(6-methyl-1-benzothiophen-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 57135277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).