1-(difluoromethyl)-4-phenyltetrazole-5-thione

C8H6F2N4S — CID 5196942

IUPAC1-(difluoromethyl)-4-phenyltetrazole-5-thione
SMILESFC(F)n1nnn(-c2ccccc2)c1=S
InChIInChI=1S/C8H6F2N4S/c9-7(10)14-8(15)13(11-12-14)6-4-2-1-3-5-6/h1-5,7H
InChIKeyNRTRYGXDBXFXGY-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.19
Rot. Bonds2

About 1-(difluoromethyl)-4-phenyltetrazole-5-thione

1-(difluoromethyl)-4-phenyltetrazole-5-thione (PubChem CID 5196942) has the molecular formula C8H6F2N4S and a molecular weight of 228.23 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-phenyltetrazole-5-thione.

Molecular Properties

Compound Name1-(difluoromethyl)-4-phenyltetrazole-5-thione
PubChem CID5196942
Molecular FormulaC8H6F2N4S
Molecular Weight228.23 g/mol
Exact Mass228.03
IUPAC Name1-(difluoromethyl)-4-phenyltetrazole-5-thione
SMILESFC(F)n1nnn(-c2ccccc2)c1=S
InChIInChI=1S/C8H6F2N4S/c9-7(10)14-8(15)13(11-12-14)6-4-2-1-3-5-6/h1-5,7H
InChIKeyNRTRYGXDBXFXGY-UHFFFAOYSA-N
XLogP2.19
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-4-phenyltetrazole-5-thione?
The IUPAC name of 1-(difluoromethyl)-4-phenyltetrazole-5-thione (CID 5196942) is 1-(difluoromethyl)-4-phenyltetrazole-5-thione.
What is the SMILES notation for 1-(difluoromethyl)-4-phenyltetrazole-5-thione?
The canonical SMILES for 1-(difluoromethyl)-4-phenyltetrazole-5-thione is FC(F)n1nnn(-c2ccccc2)c1=S.
What is the InChIKey of 1-(difluoromethyl)-4-phenyltetrazole-5-thione?
The InChIKey is NRTRYGXDBXFXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N4S/c9-7(10)14-8(15)13(11-12-14)6-4-2-1-3-5-6/h1-5,7H.
What are the key properties of 1-(difluoromethyl)-4-phenyltetrazole-5-thione?
1-(difluoromethyl)-4-phenyltetrazole-5-thione has a molecular weight of 228.23 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-phenyltetrazole-5-thione is sourced from PubChem (CID 5196942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).