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

C8H7IN4S — CID 130498176

IUPAC1-(3-iodo-4-methylphenyl)-2H-tetrazole-5-thione
SMILESCc1ccc(-n2[nH]nnc2=S)cc1I
InChIInChI=1S/C8H7IN4S/c1-5-2-3-6(4-7(5)9)13-8(14)10-11-12-13/h2-4H,1H3,(H,10,12,14)
InChIKeyNEOSAFJZLLHEGK-UHFFFAOYSA-N
MW318.14 g/mol
LogP2.24
Rot. Bonds1

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

1-(3-iodo-4-methylphenyl)-2H-tetrazole-5-thione (PubChem CID 130498176) has the molecular formula C8H7IN4S and a molecular weight of 318.14 g/mol. Its IUPAC name is 1-(3-iodo-4-methylphenyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(3-iodo-4-methylphenyl)-2H-tetrazole-5-thione
PubChem CID130498176
Molecular FormulaC8H7IN4S
Molecular Weight318.14 g/mol
Exact Mass317.94
IUPAC Name1-(3-iodo-4-methylphenyl)-2H-tetrazole-5-thione
SMILESCc1ccc(-n2[nH]nnc2=S)cc1I
InChIInChI=1S/C8H7IN4S/c1-5-2-3-6(4-7(5)9)13-8(14)10-11-12-13/h2-4H,1H3,(H,10,12,14)
InChIKeyNEOSAFJZLLHEGK-UHFFFAOYSA-N
XLogP2.24
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
3-Amino-1-(4-methylphenyl)thiourea
CID 737132
1-p-tolyl-1H-tetrazole-5-thiol
CID 963036
1-(4-fluoro-3-methylphenyl)-2H-tetrazole-5-thione
CID 2731638
1,2,4-Triazolidine-3-thione, 5,5-dimethyl-2-(4-methylphenyl)-
CID 3042291
1-[2-(Trifluoromethyl)phenyl]-1h-tetrazole-5-thiol
CID 19431252
1-m-Tolyl-1H-tetrazole-5-thiol
CID 684839
1-(2,6-dimethylphenyl)-1H-tetrazole-5-thiol
CID 888987
1-(2,3-dimethylphenyl)-1H-tetrazole-5-thiol
CID 2474287
1-(4-ethylphenyl)-2H-tetrazole-5-thione
CID 2731963
1-(difluoromethyl)-4-(4-methylphenyl)-1,4-dihydro-5H-tetrazole-5-thione
CID 935999

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-4-methylphenyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(3-iodo-4-methylphenyl)-2H-tetrazole-5-thione (CID 130498176) is 1-(3-iodo-4-methylphenyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(3-iodo-4-methylphenyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(3-iodo-4-methylphenyl)-2H-tetrazole-5-thione is Cc1ccc(-n2[nH]nnc2=S)cc1I.
What is the InChIKey of 1-(3-iodo-4-methylphenyl)-2H-tetrazole-5-thione?
The InChIKey is NEOSAFJZLLHEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN4S/c1-5-2-3-6(4-7(5)9)13-8(14)10-11-12-13/h2-4H,1H3,(H,10,12,14).
What are the key properties of 1-(3-iodo-4-methylphenyl)-2H-tetrazole-5-thione?
1-(3-iodo-4-methylphenyl)-2H-tetrazole-5-thione has a molecular weight of 318.14 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-4-methylphenyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 130498176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).