1-(2,2-dimethylpropyl)-2H-tetrazole-5-thione

C6H12N4S — CID 22950475

IUPAC1-(2,2-dimethylpropyl)-2H-tetrazole-5-thione
SMILESCC(C)(C)Cn1[nH]nnc1=S
InChIInChI=1S/C6H12N4S/c1-6(2,3)4-10-5(11)7-8-9-10/h4H2,1-3H3,(H,7,9,11)
InChIKeyPPTHGTALGHLWPU-UHFFFAOYSA-N
MW172.26 g/mol
LogP1.38
Rot. Bonds1

About 1-(2,2-dimethylpropyl)-2H-tetrazole-5-thione

1-(2,2-dimethylpropyl)-2H-tetrazole-5-thione (PubChem CID 22950475) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-2H-tetrazole-5-thione
PubChem CID22950475
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Name1-(2,2-dimethylpropyl)-2H-tetrazole-5-thione
SMILESCC(C)(C)Cn1[nH]nnc1=S
InChIInChI=1S/C6H12N4S/c1-6(2,3)4-10-5(11)7-8-9-10/h4H2,1-3H3,(H,7,9,11)
InChIKeyPPTHGTALGHLWPU-UHFFFAOYSA-N
XLogP1.38
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 51.38
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-Propyl-1H-tetrazole-5-thiol
CID 8831747
1-Butyl-5-mercaptotetrazole
CID 10931710
1-Hexyl-1,2-dihydro-5H-tetrazole-5-thione
CID 15765993
1-[4-(dimethylamino)butyl]-2H-tetrazole-5-thione
CID 18341691
1-[3-(Dimethylamino)propyl]-1,2-dihydro-5H-tetrazole-5-thione
CID 19868956
1-pentan-2-yl-2H-tetrazole-5-thione
CID 20652922
1-Pentyl-1H-tetrazole-5-thiol
CID 21315136
1-(3-methylbutyl)-2H-tetrazole-5-thione
CID 29069867
1-(Butan-2-yl)-1,2-dihydro-5H-tetrazole-5-thione
CID 43149233
1-(3-aminopropyl)-3-methyl-2H-tetrazol-3-ium-5-thione
CID 59950415

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(2,2-dimethylpropyl)-2H-tetrazole-5-thione (CID 22950475) is 1-(2,2-dimethylpropyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(2,2-dimethylpropyl)-2H-tetrazole-5-thione is CC(C)(C)Cn1[nH]nnc1=S.
What is the InChIKey of 1-(2,2-dimethylpropyl)-2H-tetrazole-5-thione?
The InChIKey is PPTHGTALGHLWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S/c1-6(2,3)4-10-5(11)7-8-9-10/h4H2,1-3H3,(H,7,9,11).
What are the key properties of 1-(2,2-dimethylpropyl)-2H-tetrazole-5-thione?
1-(2,2-dimethylpropyl)-2H-tetrazole-5-thione has a molecular weight of 172.26 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 22950475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).