2-fluoro-N'-hydroxy-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzenecarboximidamide

C14H15FN4OS — CID 79516971

IUPAC2-fluoro-N'-hydroxy-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzenecarboximidamide
SMILESCc1nc(Sc2cccc(F)c2C(N)=NO)nc(C)c1C
InChIInChI=1S/C14H15FN4OS/c1-7-8(2)17-14(18-9(7)3)21-11-6-4-5-10(15)12(11)13(16)19-20/h4-6,20H,1-3H3,(H2,16,19)
InChIKeyVYPVSBVRUKEHRZ-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.79
Rot. Bonds3

About 2-fluoro-N'-hydroxy-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzenecarboximidamide

2-fluoro-N'-hydroxy-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzenecarboximidamide (PubChem CID 79516971) has the molecular formula C14H15FN4OS and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-fluoro-N'-hydroxy-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-N'-hydroxy-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzenecarboximidamide
PubChem CID79516971
Molecular FormulaC14H15FN4OS
Molecular Weight306.37 g/mol
Exact Mass306.10
IUPAC Name2-fluoro-N'-hydroxy-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzenecarboximidamide
SMILESCc1nc(Sc2cccc(F)c2C(N)=NO)nc(C)c1C
InChIInChI=1S/C14H15FN4OS/c1-7-8(2)17-14(18-9(7)3)21-11-6-4-5-10(15)12(11)13(16)19-20/h4-6,20H,1-3H3,(H2,16,19)
InChIKeyVYPVSBVRUKEHRZ-UHFFFAOYSA-N
XLogP2.79
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-hydroxy-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzenecarboximidamide?
The IUPAC name of 2-fluoro-N'-hydroxy-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzenecarboximidamide (CID 79516971) is 2-fluoro-N'-hydroxy-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 2-fluoro-N'-hydroxy-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 2-fluoro-N'-hydroxy-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzenecarboximidamide is Cc1nc(Sc2cccc(F)c2C(N)=NO)nc(C)c1C.
What is the InChIKey of 2-fluoro-N'-hydroxy-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzenecarboximidamide?
The InChIKey is VYPVSBVRUKEHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4OS/c1-7-8(2)17-14(18-9(7)3)21-11-6-4-5-10(15)12(11)13(16)19-20/h4-6,20H,1-3H3,(H2,16,19).
What are the key properties of 2-fluoro-N'-hydroxy-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzenecarboximidamide?
2-fluoro-N'-hydroxy-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzenecarboximidamide has a molecular weight of 306.37 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-hydroxy-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 79516971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).