1-[(3,5-difluorophenyl)methyl]-2H-tetrazole-5-thione

C8H6F2N4S — CID 14049916

IUPAC1-[(3,5-difluorophenyl)methyl]-2H-tetrazole-5-thione
SMILESFc1cc(F)cc(Cn2[nH]nnc2=S)c1
InChIInChI=1S/C8H6F2N4S/c9-6-1-5(2-7(10)3-6)4-14-8(15)11-12-13-14/h1-3H,4H2,(H,11,13,15)
InChIKeyPDIWCPKMXOQPQE-UHFFFAOYSA-N
MW228.23 g/mol
LogP1.66
Rot. Bonds2

About 1-[(3,5-difluorophenyl)methyl]-2H-tetrazole-5-thione

1-[(3,5-difluorophenyl)methyl]-2H-tetrazole-5-thione (PubChem CID 14049916) has the molecular formula C8H6F2N4S and a molecular weight of 228.23 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-2H-tetrazole-5-thione
PubChem CID14049916
Molecular FormulaC8H6F2N4S
Molecular Weight228.23 g/mol
Exact Mass228.03
IUPAC Name1-[(3,5-difluorophenyl)methyl]-2H-tetrazole-5-thione
SMILESFc1cc(F)cc(Cn2[nH]nnc2=S)c1
InChIInChI=1S/C8H6F2N4S/c9-6-1-5(2-7(10)3-6)4-14-8(15)11-12-13-14/h1-3H,4H2,(H,11,13,15)
InChIKeyPDIWCPKMXOQPQE-UHFFFAOYSA-N
XLogP1.66
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3,5-difluorophenyl)methyl]-2H-tetrazole-5-thione?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-2H-tetrazole-5-thione (CID 14049916) is 1-[(3,5-difluorophenyl)methyl]-2H-tetrazole-5-thione.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-2H-tetrazole-5-thione?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-2H-tetrazole-5-thione is Fc1cc(F)cc(Cn2[nH]nnc2=S)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-2H-tetrazole-5-thione?
The InChIKey is PDIWCPKMXOQPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N4S/c9-6-1-5(2-7(10)3-6)4-14-8(15)11-12-13-14/h1-3H,4H2,(H,11,13,15).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-2H-tetrazole-5-thione?
1-[(3,5-difluorophenyl)methyl]-2H-tetrazole-5-thione has a molecular weight of 228.23 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-2H-tetrazole-5-thione is sourced from PubChem (CID 14049916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).