1-(4-butylphenyl)-2H-tetrazole-5-thione

C11H14N4S — CID 2349017

IUPAC1-(4-butylphenyl)-2H-tetrazole-5-thione
SMILESCCCCc1ccc(-n2[nH]nnc2=S)cc1
InChIInChI=1S/C11H14N4S/c1-2-3-4-9-5-7-10(8-6-9)15-11(16)12-13-14-15/h5-8H,2-4H2,1H3,(H,12,14,16)
InChIKeyNWIVURKKUPQJOZ-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.67
Rot. Bonds4

About 1-(4-butylphenyl)-2H-tetrazole-5-thione

1-(4-butylphenyl)-2H-tetrazole-5-thione (PubChem CID 2349017) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 1-(4-butylphenyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(4-butylphenyl)-2H-tetrazole-5-thione
PubChem CID2349017
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name1-(4-butylphenyl)-2H-tetrazole-5-thione
SMILESCCCCc1ccc(-n2[nH]nnc2=S)cc1
InChIInChI=1S/C11H14N4S/c1-2-3-4-9-5-7-10(8-6-9)15-11(16)12-13-14-15/h5-8H,2-4H2,1H3,(H,12,14,16)
InChIKeyNWIVURKKUPQJOZ-UHFFFAOYSA-N
XLogP2.67
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.67
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

N-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]hexanamide
CID 15156957
N-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]hexadecanamide
CID 14453636
1-[4-(2-hydroxyethoxy)phenyl]-2H-tetrazole-5-thione
CID 15868799
1-[4-(trifluoromethoxy)phenyl]-2H-tetrazole-5-thione
CID 2732840
1-(3-iodo-4-methylphenyl)-2H-tetrazole-5-thione
CID 130498176
1-[3-(aminomethyl)phenyl]-2H-tetrazole-5-thione
CID 174603332
1-(4-butylphenyl)-2-sulfanylidene-1,3-diazinan-4-one
CID 76943148
3,4-dihydroxy-5,5-dimethyl-1-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]pyrrol-2-one
CID 135587724
1-butyl-4-(4-butylphenyl)sulfinylbenzene
CID 67534352
1-(1-ethylpyrazol-3-yl)-2H-tetrazole-5-thione
CID 130495926
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(4-butylphenyl)-2H-tetrazole-5-thione (CID 2349017) is 1-(4-butylphenyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(4-butylphenyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(4-butylphenyl)-2H-tetrazole-5-thione is CCCCc1ccc(-n2[nH]nnc2=S)cc1.
What is the InChIKey of 1-(4-butylphenyl)-2H-tetrazole-5-thione?
The InChIKey is NWIVURKKUPQJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-2-3-4-9-5-7-10(8-6-9)15-11(16)12-13-14-15/h5-8H,2-4H2,1H3,(H,12,14,16).
What are the key properties of 1-(4-butylphenyl)-2H-tetrazole-5-thione?
1-(4-butylphenyl)-2H-tetrazole-5-thione has a molecular weight of 234.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 2349017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).