1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride

C7H8FN5O3S2 — CID 168716227

IUPAC1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESNc1nc(=S)nc(N2CC(S(=O)(=O)F)CC2=O)[nH]1
InChIInChI=1S/C7H8FN5O3S2/c8-18(15,16)3-1-4(14)13(2-3)6-10-5(9)11-7(17)12-6/h3H,1-2H2,(H3,9,10,11,12,17)
InChIKeyGBFCDYBBLRQCDX-UHFFFAOYSA-N
MW293.31 g/mol
LogP-0.48
Rot. Bonds2

About 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168716227) has the molecular formula C7H8FN5O3S2 and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168716227
Molecular FormulaC7H8FN5O3S2
Molecular Weight293.31 g/mol
Exact Mass293.01
IUPAC Name1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESNc1nc(=S)nc(N2CC(S(=O)(=O)F)CC2=O)[nH]1
InChIInChI=1S/C7H8FN5O3S2/c8-18(15,16)3-1-4(14)13(2-3)6-10-5(9)11-7(17)12-6/h3H,1-2H2,(H3,9,10,11,12,17)
InChIKeyGBFCDYBBLRQCDX-UHFFFAOYSA-N
XLogP-0.48
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-ethenylpyrrolidin-2-one
CID 168686632
1-(2,6-dibromo-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715899
1-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714654
1-(4-amino-5-methyl-1H-pyrazol-3-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714641
1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715950
1-(3-amino-6-chloro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715376
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715839
1-(4-amino-6-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714658
1-(2,4-dioxo-1H-pyrimidin-6-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716225
1-(1-methylbenzimidazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714699
1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716158
1-(6-chloro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716070

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168716227) is 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride is Nc1nc(=S)nc(N2CC(S(=O)(=O)F)CC2=O)[nH]1.
What is the InChIKey of 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is GBFCDYBBLRQCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN5O3S2/c8-18(15,16)3-1-4(14)13(2-3)6-10-5(9)11-7(17)12-6/h3H,1-2H2,(H3,9,10,11,12,17).
What are the key properties of 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 293.31 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168716227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).