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

C9H9FN6S — CID 63667320

IUPAC5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1Sc1nnnn1C
InChIInChI=1S/C9H9FN6S/c1-16-9(13-14-15-16)17-7-3-2-5(10)4-6(7)8(11)12/h2-4H,1H3,(H3,11,12)
InChIKeyQTBXFUBNNSWIBP-UHFFFAOYSA-N
MW252.28 g/mol
LogP0.78
Rot. Bonds3

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

5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide (PubChem CID 63667320) has the molecular formula C9H9FN6S and a molecular weight of 252.28 g/mol. Its IUPAC name is 5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide
PubChem CID63667320
Molecular FormulaC9H9FN6S
Molecular Weight252.28 g/mol
Exact Mass252.06
IUPAC Name5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1Sc1nnnn1C
InChIInChI=1S/C9H9FN6S/c1-16-9(13-14-15-16)17-7-3-2-5(10)4-6(7)8(11)12/h2-4H,1H3,(H3,11,12)
InChIKeyQTBXFUBNNSWIBP-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 5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide?
The IUPAC name of 5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide (CID 63667320) is 5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide is [H]/N=C(\N)c1cc(F)ccc1Sc1nnnn1C.
What is the InChIKey of 5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide?
The InChIKey is QTBXFUBNNSWIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN6S/c1-16-9(13-14-15-16)17-7-3-2-5(10)4-6(7)8(11)12/h2-4H,1H3,(H3,11,12).
What are the key properties of 5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide?
5-fluoro-2-(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 5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 63667320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).