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

C5H10N4S — CID 43149233

IUPAC1-butan-2-yl-2H-tetrazole-5-thione
SMILESCCC(C)n1[nH]nnc1=S
InChIInChI=1S/C5H10N4S/c1-3-4(2)9-5(10)6-7-8-9/h4H,3H2,1-2H3,(H,6,8,10)
InChIKeyUTMVCDUWAXOOBD-UHFFFAOYSA-N
MW158.23 g/mol
LogP1.31
Rot. Bonds2

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

1-butan-2-yl-2H-tetrazole-5-thione (PubChem CID 43149233) has the molecular formula C5H10N4S and a molecular weight of 158.23 g/mol. Its IUPAC name is 1-butan-2-yl-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-butan-2-yl-2H-tetrazole-5-thione
PubChem CID43149233
Molecular FormulaC5H10N4S
Molecular Weight158.23 g/mol
Exact Mass158.06
IUPAC Name1-butan-2-yl-2H-tetrazole-5-thione
SMILESCCC(C)n1[nH]nnc1=S
InChIInChI=1S/C5H10N4S/c1-3-4(2)9-5(10)6-7-8-9/h4H,3H2,1-2H3,(H,6,8,10)
InChIKeyUTMVCDUWAXOOBD-UHFFFAOYSA-N
XLogP1.31
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.23
LogP ≤ 51.31
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

1-(2-methylpropyl)-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
CID 8902202
1,2-Dihydro-1-(1-methylethyl)-5H-tetrazole-5-thione
CID 7131396
1-Cyclopentyl-1H-tetrazole-5-thiol
CID 729454
1-cyclopropyl-1H-1,2,3,4-tetrazole-5-thiol
CID 7131465
1-Propyl-1H-tetrazole-5-thiol
CID 8831747
1-Butyl-5-mercaptotetrazole
CID 10931710
1-(4,4,4-trifluorobutan-2-yl)-2H-tetrazole-5-thione
CID 105926375
1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione
CID 130677773
1-(1,1,1-trifluoropropan-2-yl)-2H-tetrazole-5-thione
CID 130948217
1-(1,1-difluoropropan-2-yl)-2H-tetrazole-5-thione
CID 130992840
1-Hexyl-1,2-dihydro-5H-tetrazole-5-thione
CID 15765993
1-[4-(dimethylamino)butyl]-2H-tetrazole-5-thione
CID 18341691

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2H-tetrazole-5-thione?
The IUPAC name of 1-butan-2-yl-2H-tetrazole-5-thione (CID 43149233) is 1-butan-2-yl-2H-tetrazole-5-thione.
What is the SMILES notation for 1-butan-2-yl-2H-tetrazole-5-thione?
The canonical SMILES for 1-butan-2-yl-2H-tetrazole-5-thione is CCC(C)n1[nH]nnc1=S.
What is the InChIKey of 1-butan-2-yl-2H-tetrazole-5-thione?
The InChIKey is UTMVCDUWAXOOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4S/c1-3-4(2)9-5(10)6-7-8-9/h4H,3H2,1-2H3,(H,6,8,10).
What are the key properties of 1-butan-2-yl-2H-tetrazole-5-thione?
1-butan-2-yl-2H-tetrazole-5-thione has a molecular weight of 158.23 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2H-tetrazole-5-thione is sourced from PubChem (CID 43149233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).