1-(2,3-dimethylphenyl)-2H-tetrazole-5-thione

C9H10N4S — CID 2474287

IUPAC1-(2,3-dimethylphenyl)-2H-tetrazole-5-thione
SMILESCc1cccc(-n2[nH]nnc2=S)c1C
InChIInChI=1S/C9H10N4S/c1-6-4-3-5-8(7(6)2)13-9(14)10-11-12-13/h3-5H,1-2H3,(H,10,12,14)
InChIKeyPCOOIZVBJFASKS-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.94
Rot. Bonds1

About 1-(2,3-dimethylphenyl)-2H-tetrazole-5-thione

1-(2,3-dimethylphenyl)-2H-tetrazole-5-thione (PubChem CID 2474287) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-2H-tetrazole-5-thione
PubChem CID2474287
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name1-(2,3-dimethylphenyl)-2H-tetrazole-5-thione
SMILESCc1cccc(-n2[nH]nnc2=S)c1C
InChIInChI=1S/C9H10N4S/c1-6-4-3-5-8(7(6)2)13-9(14)10-11-12-13/h3-5H,1-2H3,(H,10,12,14)
InChIKeyPCOOIZVBJFASKS-UHFFFAOYSA-N
XLogP1.94
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,3-dimethylphenyl)-2H-tetrazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(2,3-dimethylphenyl)-2H-tetrazole-5-thione (CID 2474287) is 1-(2,3-dimethylphenyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(2,3-dimethylphenyl)-2H-tetrazole-5-thione is Cc1cccc(-n2[nH]nnc2=S)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-2H-tetrazole-5-thione?
The InChIKey is PCOOIZVBJFASKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c1-6-4-3-5-8(7(6)2)13-9(14)10-11-12-13/h3-5H,1-2H3,(H,10,12,14).
What are the key properties of 1-(2,3-dimethylphenyl)-2H-tetrazole-5-thione?
1-(2,3-dimethylphenyl)-2H-tetrazole-5-thione has a molecular weight of 206.27 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 2474287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).