2-propan-2-yl-1H-tetrazole-5-thione

C4H8N4S — CID 123305860

IUPAC2-propan-2-yl-1H-tetrazole-5-thione
SMILESCC(C)n1nnc(=S)[nH]1
InChIInChI=1S/C4H8N4S/c1-3(2)8-6-4(9)5-7-8/h3H,1-2H3,(H,6,9)
InChIKeyYCFFZDBFUYCAOV-UHFFFAOYSA-N
MW144.20 g/mol
LogP0.92
Rot. Bonds1

About 2-propan-2-yl-1H-tetrazole-5-thione

2-propan-2-yl-1H-tetrazole-5-thione (PubChem CID 123305860) has the molecular formula C4H8N4S and a molecular weight of 144.20 g/mol. Its IUPAC name is 2-propan-2-yl-1H-tetrazole-5-thione.

Molecular Properties

Compound Name2-propan-2-yl-1H-tetrazole-5-thione
PubChem CID123305860
Molecular FormulaC4H8N4S
Molecular Weight144.20 g/mol
Exact Mass144.05
IUPAC Name2-propan-2-yl-1H-tetrazole-5-thione
SMILESCC(C)n1nnc(=S)[nH]1
InChIInChI=1S/C4H8N4S/c1-3(2)8-6-4(9)5-7-8/h3H,1-2H3,(H,6,9)
InChIKeyYCFFZDBFUYCAOV-UHFFFAOYSA-N
XLogP0.92
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.20
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 129877567
CID 129877567
CID 13373735
CID 13373735
CID 70453636
CID 70453636
CID 88624490
CID 88624490
CID 156869133
CID 156869133
CID 156869134
CID 156869134
CID 173411514
CID 173411514
CID 20243967
CID 20243967

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1H-tetrazole-5-thione?
The IUPAC name of 2-propan-2-yl-1H-tetrazole-5-thione (CID 123305860) is 2-propan-2-yl-1H-tetrazole-5-thione.
What is the SMILES notation for 2-propan-2-yl-1H-tetrazole-5-thione?
The canonical SMILES for 2-propan-2-yl-1H-tetrazole-5-thione is CC(C)n1nnc(=S)[nH]1.
What is the InChIKey of 2-propan-2-yl-1H-tetrazole-5-thione?
The InChIKey is YCFFZDBFUYCAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4S/c1-3(2)8-6-4(9)5-7-8/h3H,1-2H3,(H,6,9).
What are the key properties of 2-propan-2-yl-1H-tetrazole-5-thione?
2-propan-2-yl-1H-tetrazole-5-thione has a molecular weight of 144.20 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1H-tetrazole-5-thione is sourced from PubChem (CID 123305860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).