1-[3-(aminomethyl)phenyl]-2H-tetrazole-5-thione

C8H9N5S — CID 174603332

IUPAC1-[3-(aminomethyl)phenyl]-2H-tetrazole-5-thione
SMILESNCc1cccc(-n2[nH]nnc2=S)c1
InChIInChI=1S/C8H9N5S/c9-5-6-2-1-3-7(4-6)13-8(14)10-11-12-13/h1-4H,5,9H2,(H,10,12,14)
InChIKeyRKYYGXLNPOAOSS-UHFFFAOYSA-N
MW207.26 g/mol
LogP0.78
Rot. Bonds2

About 1-[3-(aminomethyl)phenyl]-2H-tetrazole-5-thione

1-[3-(aminomethyl)phenyl]-2H-tetrazole-5-thione (PubChem CID 174603332) has the molecular formula C8H9N5S and a molecular weight of 207.26 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-2H-tetrazole-5-thione
PubChem CID174603332
Molecular FormulaC8H9N5S
Molecular Weight207.26 g/mol
Exact Mass207.06
IUPAC Name1-[3-(aminomethyl)phenyl]-2H-tetrazole-5-thione
SMILESNCc1cccc(-n2[nH]nnc2=S)c1
InChIInChI=1S/C8H9N5S/c9-5-6-2-1-3-7(4-6)13-8(14)10-11-12-13/h1-4H,5,9H2,(H,10,12,14)
InChIKeyRKYYGXLNPOAOSS-UHFFFAOYSA-N
XLogP0.78
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(aminomethyl)phenyl]-2H-tetrazole-5-thione?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-2H-tetrazole-5-thione (CID 174603332) is 1-[3-(aminomethyl)phenyl]-2H-tetrazole-5-thione.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-2H-tetrazole-5-thione?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-2H-tetrazole-5-thione is NCc1cccc(-n2[nH]nnc2=S)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-2H-tetrazole-5-thione?
The InChIKey is RKYYGXLNPOAOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5S/c9-5-6-2-1-3-7(4-6)13-8(14)10-11-12-13/h1-4H,5,9H2,(H,10,12,14).
What are the key properties of 1-[3-(aminomethyl)phenyl]-2H-tetrazole-5-thione?
1-[3-(aminomethyl)phenyl]-2H-tetrazole-5-thione has a molecular weight of 207.26 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-2H-tetrazole-5-thione is sourced from PubChem (CID 174603332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).