3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-fluorophenyl)propanamide

C15H19FN6OS — CID 47065451

IUPAC3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-fluorophenyl)propanamide
SMILESCN(C)c1nc(N)nc(CSCCC(=O)Nc2ccc(F)cc2)n1
InChIInChI=1S/C15H19FN6OS/c1-22(2)15-20-12(19-14(17)21-15)9-24-8-7-13(23)18-11-5-3-10(16)4-6-11/h3-6H,7-9H2,1-2H3,(H,18,23)(H2,17,19,20,21)
InChIKeyBBIVRDZLNYKUGC-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.92
Rot. Bonds7

About 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-fluorophenyl)propanamide

3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 47065451) has the molecular formula C15H19FN6OS and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-fluorophenyl)propanamide
PubChem CID47065451
Molecular FormulaC15H19FN6OS
Molecular Weight350.42 g/mol
Exact Mass350.13
IUPAC Name3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-fluorophenyl)propanamide
SMILESCN(C)c1nc(N)nc(CSCCC(=O)Nc2ccc(F)cc2)n1
InChIInChI=1S/C15H19FN6OS/c1-22(2)15-20-12(19-14(17)21-15)9-24-8-7-13(23)18-11-5-3-10(16)4-6-11/h3-6H,7-9H2,1-2H3,(H,18,23)(H2,17,19,20,21)
InChIKeyBBIVRDZLNYKUGC-UHFFFAOYSA-N
XLogP1.92
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-fluorophenyl)propanamide (CID 47065451) is 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-fluorophenyl)propanamide is CN(C)c1nc(N)nc(CSCCC(=O)Nc2ccc(F)cc2)n1.
What is the InChIKey of 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-fluorophenyl)propanamide?
The InChIKey is BBIVRDZLNYKUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN6OS/c1-22(2)15-20-12(19-14(17)21-15)9-24-8-7-13(23)18-11-5-3-10(16)4-6-11/h3-6H,7-9H2,1-2H3,(H,18,23)(H2,17,19,20,21).
What are the key properties of 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-fluorophenyl)propanamide?
3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 350.42 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 47065451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).