N-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-propan-2-ylbutanamide

C13H16F7N5OS — CID 91746755

IUPACN-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-propan-2-ylbutanamide
SMILESCCNc1nc(SC)nc(N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)C)n1
InChIInChI=1S/C13H16F7N5OS/c1-5-21-8-22-9(24-10(23-8)27-4)25(6(2)3)7(26)11(14,15)12(16,17)13(18,19)20/h6H,5H2,1-4H3,(H,21,22,23,24)
InChIKeyWMGNLPZBBKPYRB-UHFFFAOYSA-N
MW423.36 g/mol
LogP3.60
Rot. Bonds7

About N-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-propan-2-ylbutanamide

N-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-propan-2-ylbutanamide (PubChem CID 91746755) has the molecular formula C13H16F7N5OS and a molecular weight of 423.36 g/mol. Its IUPAC name is N-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-propan-2-ylbutanamide.

Molecular Properties

Compound NameN-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-propan-2-ylbutanamide
PubChem CID91746755
Molecular FormulaC13H16F7N5OS
Molecular Weight423.36 g/mol
Exact Mass423.10
IUPAC NameN-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-propan-2-ylbutanamide
SMILESCCNc1nc(SC)nc(N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)C)n1
InChIInChI=1S/C13H16F7N5OS/c1-5-21-8-22-9(24-10(23-8)27-4)25(6(2)3)7(26)11(14,15)12(16,17)13(18,19)20/h6H,5H2,1-4H3,(H,21,22,23,24)
InChIKeyWMGNLPZBBKPYRB-UHFFFAOYSA-N
XLogP3.60
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-propan-2-ylbutanamide?
The IUPAC name of N-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-propan-2-ylbutanamide (CID 91746755) is N-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-propan-2-ylbutanamide.
What is the SMILES notation for N-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-propan-2-ylbutanamide?
The canonical SMILES for N-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-propan-2-ylbutanamide is CCNc1nc(SC)nc(N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)C)n1.
What is the InChIKey of N-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-propan-2-ylbutanamide?
The InChIKey is WMGNLPZBBKPYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F7N5OS/c1-5-21-8-22-9(24-10(23-8)27-4)25(6(2)3)7(26)11(14,15)12(16,17)13(18,19)20/h6H,5H2,1-4H3,(H,21,22,23,24).
What are the key properties of N-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-propan-2-ylbutanamide?
N-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-propan-2-ylbutanamide has a molecular weight of 423.36 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-propan-2-ylbutanamide is sourced from PubChem (CID 91746755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).