1-prop-2-enyl-2H-tetrazole-5-thione

C4H6N4S — CID 3036618

IUPAC1-prop-2-enyl-2H-tetrazole-5-thione
SMILESC=CCn1[nH]nnc1=S
InChIInChI=1S/C4H6N4S/c1-2-3-8-4(9)5-6-7-8/h2H,1,3H2,(H,5,7,9)
InChIKeyHKFDMAICHAYKNB-UHFFFAOYSA-N
MW142.19 g/mol
LogP0.52
Rot. Bonds2

About 1-prop-2-enyl-2H-tetrazole-5-thione

1-prop-2-enyl-2H-tetrazole-5-thione (PubChem CID 3036618) has the molecular formula C4H6N4S and a molecular weight of 142.19 g/mol. Its IUPAC name is 1-prop-2-enyl-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-prop-2-enyl-2H-tetrazole-5-thione
PubChem CID3036618
Molecular FormulaC4H6N4S
Molecular Weight142.19 g/mol
Exact Mass142.03
IUPAC Name1-prop-2-enyl-2H-tetrazole-5-thione
SMILESC=CCn1[nH]nnc1=S
InChIInChI=1S/C4H6N4S/c1-2-3-8-4(9)5-6-7-8/h2H,1,3H2,(H,5,7,9)
InChIKeyHKFDMAICHAYKNB-UHFFFAOYSA-N
XLogP0.52
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.19
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-2H-tetrazole-5-thione?
The IUPAC name of 1-prop-2-enyl-2H-tetrazole-5-thione (CID 3036618) is 1-prop-2-enyl-2H-tetrazole-5-thione.
What is the SMILES notation for 1-prop-2-enyl-2H-tetrazole-5-thione?
The canonical SMILES for 1-prop-2-enyl-2H-tetrazole-5-thione is C=CCn1[nH]nnc1=S.
What is the InChIKey of 1-prop-2-enyl-2H-tetrazole-5-thione?
The InChIKey is HKFDMAICHAYKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4S/c1-2-3-8-4(9)5-6-7-8/h2H,1,3H2,(H,5,7,9).
What are the key properties of 1-prop-2-enyl-2H-tetrazole-5-thione?
1-prop-2-enyl-2H-tetrazole-5-thione has a molecular weight of 142.19 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-2H-tetrazole-5-thione is sourced from PubChem (CID 3036618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).