2-N-(1-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine

C9H14F3N5S — CID 112746512

IUPAC2-N-(1-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
SMILESCCC(CSC)Nc1nc(N)nc(C(F)(F)F)n1
InChIInChI=1S/C9H14F3N5S/c1-3-5(4-18-2)14-8-16-6(9(10,11)12)15-7(13)17-8/h5H,3-4H2,1-2H3,(H3,13,14,15,16,17)
InChIKeyVLTTZRDMYXBMTG-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.03
Rot. Bonds5

About 2-N-(1-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine

2-N-(1-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 112746512) has the molecular formula C9H14F3N5S and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-N-(1-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
PubChem CID112746512
Molecular FormulaC9H14F3N5S
Molecular Weight281.31 g/mol
Exact Mass281.09
IUPAC Name2-N-(1-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
SMILESCCC(CSC)Nc1nc(N)nc(C(F)(F)F)n1
InChIInChI=1S/C9H14F3N5S/c1-3-5(4-18-2)14-8-16-6(9(10,11)12)15-7(13)17-8/h5H,3-4H2,1-2H3,(H3,13,14,15,16,17)
InChIKeyVLTTZRDMYXBMTG-UHFFFAOYSA-N
XLogP2.03
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine (CID 112746512) is 2-N-(1-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine is CCC(CSC)Nc1nc(N)nc(C(F)(F)F)n1.
What is the InChIKey of 2-N-(1-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is VLTTZRDMYXBMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5S/c1-3-5(4-18-2)14-8-16-6(9(10,11)12)15-7(13)17-8/h5H,3-4H2,1-2H3,(H3,13,14,15,16,17).
What are the key properties of 2-N-(1-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
2-N-(1-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 281.31 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 112746512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).