1-phenyl-2H-tetrazole-5-thione

C14H12N8S2 — CID 161213940

IUPAC1-phenyl-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1-c1ccccc1.S=c1nn[nH]n1-c1ccccc1
InChIInChI=1S/2C7H6N4S/c2*12-7-8-9-10-11(7)6-4-2-1-3-5-6/h2*1-5H,(H,8,10,12)
InChIKeyUWPKAPQTXZCWJZ-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.65
Rot. Bonds2

About 1-phenyl-2H-tetrazole-5-thione

1-phenyl-2H-tetrazole-5-thione (PubChem CID 161213940) has the molecular formula C14H12N8S2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 1-phenyl-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-phenyl-2H-tetrazole-5-thione
PubChem CID161213940
Molecular FormulaC14H12N8S2
Molecular Weight356.44 g/mol
Exact Mass356.06
IUPAC Name1-phenyl-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1-c1ccccc1.S=c1nn[nH]n1-c1ccccc1
InChIInChI=1S/2C7H6N4S/c2*12-7-8-9-10-11(7)6-4-2-1-3-5-6/h2*1-5H,(H,8,10,12)
InChIKeyUWPKAPQTXZCWJZ-UHFFFAOYSA-N
XLogP2.65
TPSA93.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-Phenyl-5-mercaptotetrazole
CID 690730
N,2-Diphenylhydrazinecarbothioamide
CID 775364
1-Phenyl-3-[(phenylcarbamothioyl)amino]thiourea
CID 695255
5-amino-2-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 679156
1-(2-Fluoro-phenyl)-1H-tetrazole-5-thiol
CID 781875
N-(4-(2-Phenyldiazenyl)phenyl)thiourea
CID 3034152
5H-Tetrazole-5-thione, 1,2-dihydro-1-phenyl-, compd. with cyclohexanamine (1:1)
CID 2735121
1,9-Diphenyl-2,5,8-trithiotriurea
CID 4644896
5H-Tetrazole-5-thione, 1-(3-aminophenyl)-1,2-dihydro-
CID 3018086
1-(4-fluorophenyl)-1H-tetrazole-5-thiol
CID 806436
5H-Tetrazole-5-thione, 1,4-dihydro-1-methyl-4-phenyl-
CID 605970
1-(3-fluorophenyl)-1H-tetrazole-5-thiol
CID 4961994

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2H-tetrazole-5-thione?
The IUPAC name of 1-phenyl-2H-tetrazole-5-thione (CID 161213940) is 1-phenyl-2H-tetrazole-5-thione.
What is the SMILES notation for 1-phenyl-2H-tetrazole-5-thione?
The canonical SMILES for 1-phenyl-2H-tetrazole-5-thione is S=c1nn[nH]n1-c1ccccc1.S=c1nn[nH]n1-c1ccccc1.
What is the InChIKey of 1-phenyl-2H-tetrazole-5-thione?
The InChIKey is UWPKAPQTXZCWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6N4S/c2*12-7-8-9-10-11(7)6-4-2-1-3-5-6/h2*1-5H,(H,8,10,12).
What are the key properties of 1-phenyl-2H-tetrazole-5-thione?
1-phenyl-2H-tetrazole-5-thione has a molecular weight of 356.44 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2H-tetrazole-5-thione is sourced from PubChem (CID 161213940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).