4-methyl-5-methylsulfanyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate

C10H12BF4N3S2 — CID 14472459

IUPAC4-methyl-5-methylsulfanyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate
SMILESCSc1sc(Nc2ccccc2)n[n+]1C.F[B-](F)(F)F
InChIInChI=1S/C10H12N3S2.BF4/c1-13-10(14-2)15-9(12-13)11-8-6-4-3-5-7-8;2-1(3,4)5/h3-7H,1-2H3,(H,11,12);/q+1;-1
InChIKeySLJIUWYUBSZQDD-UHFFFAOYSA-N
MW325.17 g/mol
LogP3.73
Rot. Bonds3

About 4-methyl-5-methylsulfanyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate

4-methyl-5-methylsulfanyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate (PubChem CID 14472459) has the molecular formula C10H12BF4N3S2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 4-methyl-5-methylsulfanyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate.

Molecular Properties

Compound Name4-methyl-5-methylsulfanyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate
PubChem CID14472459
Molecular FormulaC10H12BF4N3S2
Molecular Weight325.17 g/mol
Exact Mass325.05
IUPAC Name4-methyl-5-methylsulfanyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate
SMILESCSc1sc(Nc2ccccc2)n[n+]1C.F[B-](F)(F)F
InChIInChI=1S/C10H12N3S2.BF4/c1-13-10(14-2)15-9(12-13)11-8-6-4-3-5-7-8;2-1(3,4)5/h3-7H,1-2H3,(H,11,12);/q+1;-1
InChIKeySLJIUWYUBSZQDD-UHFFFAOYSA-N
XLogP3.73
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-methylsulfanyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate?
The IUPAC name of 4-methyl-5-methylsulfanyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate (CID 14472459) is 4-methyl-5-methylsulfanyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate.
What is the SMILES notation for 4-methyl-5-methylsulfanyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate?
The canonical SMILES for 4-methyl-5-methylsulfanyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate is CSc1sc(Nc2ccccc2)n[n+]1C.F[B-](F)(F)F.
What is the InChIKey of 4-methyl-5-methylsulfanyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate?
The InChIKey is SLJIUWYUBSZQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N3S2.BF4/c1-13-10(14-2)15-9(12-13)11-8-6-4-3-5-7-8;2-1(3,4)5/h3-7H,1-2H3,(H,11,12);/q+1;-1.
What are the key properties of 4-methyl-5-methylsulfanyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate?
4-methyl-5-methylsulfanyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate has a molecular weight of 325.17 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-methylsulfanyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate is sourced from PubChem (CID 14472459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).