2-fluoro-6-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide

C9H9FN6S — CID 79522942

IUPAC2-fluoro-6-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(F)cccc1Sc1nnnn1C
InChIInChI=1S/C9H9FN6S/c1-16-9(13-14-15-16)17-6-4-2-3-5(10)7(6)8(11)12/h2-4H,1H3,(H3,11,12)
InChIKeyXQQVNNDGMRJBQT-UHFFFAOYSA-N
MW252.28 g/mol
LogP0.78
Rot. Bonds3

About 2-fluoro-6-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide

2-fluoro-6-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide (PubChem CID 79522942) has the molecular formula C9H9FN6S and a molecular weight of 252.28 g/mol. Its IUPAC name is 2-fluoro-6-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-6-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide
PubChem CID79522942
Molecular FormulaC9H9FN6S
Molecular Weight252.28 g/mol
Exact Mass252.06
IUPAC Name2-fluoro-6-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(F)cccc1Sc1nnnn1C
InChIInChI=1S/C9H9FN6S/c1-16-9(13-14-15-16)17-6-4-2-3-5(10)7(6)8(11)12/h2-4H,1H3,(H3,11,12)
InChIKeyXQQVNNDGMRJBQT-UHFFFAOYSA-N
XLogP0.78
TPSA93.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide?
The IUPAC name of 2-fluoro-6-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide (CID 79522942) is 2-fluoro-6-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 2-fluoro-6-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 2-fluoro-6-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide is [H]/N=C(\N)c1c(F)cccc1Sc1nnnn1C.
What is the InChIKey of 2-fluoro-6-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide?
The InChIKey is XQQVNNDGMRJBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN6S/c1-16-9(13-14-15-16)17-6-4-2-3-5(10)7(6)8(11)12/h2-4H,1H3,(H3,11,12).
What are the key properties of 2-fluoro-6-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide?
2-fluoro-6-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide has a molecular weight of 252.28 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 79522942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).