1-(4-fluoro-3-methylphenyl)-2H-tetrazole-5-thione

C8H7FN4S — CID 2731638

IUPAC1-(4-fluoro-3-methylphenyl)-2H-tetrazole-5-thione
SMILESCc1cc(-n2[nH]nnc2=S)ccc1F
InChIInChI=1S/C8H7FN4S/c1-5-4-6(2-3-7(5)9)13-8(14)10-11-12-13/h2-4H,1H3,(H,10,12,14)
InChIKeyLBGVYJNOEXNERX-UHFFFAOYSA-N
MW210.24 g/mol
LogP1.77
Rot. Bonds1

About 1-(4-fluoro-3-methylphenyl)-2H-tetrazole-5-thione

1-(4-fluoro-3-methylphenyl)-2H-tetrazole-5-thione (PubChem CID 2731638) has the molecular formula C8H7FN4S and a molecular weight of 210.24 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-2H-tetrazole-5-thione
PubChem CID2731638
Molecular FormulaC8H7FN4S
Molecular Weight210.24 g/mol
Exact Mass210.04
IUPAC Name1-(4-fluoro-3-methylphenyl)-2H-tetrazole-5-thione
SMILESCc1cc(-n2[nH]nnc2=S)ccc1F
InChIInChI=1S/C8H7FN4S/c1-5-4-6(2-3-7(5)9)13-8(14)10-11-12-13/h2-4H,1H3,(H,10,12,14)
InChIKeyLBGVYJNOEXNERX-UHFFFAOYSA-N
XLogP1.77
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Phenyl-5-mercaptotetrazole
CID 690730
1,2-Dihydro-1-(2,4,6-trimethylphenyl)-5H-tetrazole-5-thione
CID 2731964
1-(2-Fluoro-phenyl)-1H-tetrazole-5-thiol
CID 781875
1-p-tolyl-1H-tetrazole-5-thiol
CID 963036
1-Phenyltetrazol-5-thiol sodium salt
CID 67399154
1-(4-fluorophenyl)-1H-tetrazole-5-thiol
CID 806436
3-Amino-1-(3-methylphenyl)thiourea
CID 737134
1-(3-fluorophenyl)-1H-tetrazole-5-thiol
CID 4961994
1-(difluoromethyl)-4-(2,5-dimethylphenyl)-1,4-dihydro-5H-tetrazole-5-thione
CID 938288
(4-Fluoro-3-methylphenyl)thiourea
CID 18343660
1-Phenyl-4-[2-(trifluoromethyl)phenyl]tetrazole-5-thione
CID 49798405
1-[2-(Trifluoromethyl)phenyl]-1h-tetrazole-5-thiol
CID 19431252

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-2H-tetrazole-5-thione (CID 2731638) is 1-(4-fluoro-3-methylphenyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-2H-tetrazole-5-thione is Cc1cc(-n2[nH]nnc2=S)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-2H-tetrazole-5-thione?
The InChIKey is LBGVYJNOEXNERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN4S/c1-5-4-6(2-3-7(5)9)13-8(14)10-11-12-13/h2-4H,1H3,(H,10,12,14).
What are the key properties of 1-(4-fluoro-3-methylphenyl)-2H-tetrazole-5-thione?
1-(4-fluoro-3-methylphenyl)-2H-tetrazole-5-thione has a molecular weight of 210.24 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 2731638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).