methyl 3-tert-butyl-1-methylpyrazole-4-carbodithioate

C10H16N2S2 — CID 155787911

IUPACmethyl 3-tert-butyl-1-methylpyrazole-4-carbodithioate
SMILESCSC(=S)c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C10H16N2S2/c1-10(2,3)8-7(9(13)14-5)6-12(4)11-8/h6H,1-5H3
InChIKeyIJKZVTBZYSDEFG-UHFFFAOYSA-N
MW228.39 g/mol
LogP2.76
Rot. Bonds1

About methyl 3-tert-butyl-1-methylpyrazole-4-carbodithioate

methyl 3-tert-butyl-1-methylpyrazole-4-carbodithioate (PubChem CID 155787911) has the molecular formula C10H16N2S2 and a molecular weight of 228.39 g/mol. Its IUPAC name is methyl 3-tert-butyl-1-methylpyrazole-4-carbodithioate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-1-methylpyrazole-4-carbodithioate
PubChem CID155787911
Molecular FormulaC10H16N2S2
Molecular Weight228.39 g/mol
Exact Mass228.08
IUPAC Namemethyl 3-tert-butyl-1-methylpyrazole-4-carbodithioate
SMILESCSC(=S)c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C10H16N2S2/c1-10(2,3)8-7(9(13)14-5)6-12(4)11-8/h6H,1-5H3
InChIKeyIJKZVTBZYSDEFG-UHFFFAOYSA-N
XLogP2.76
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-oxoacetate
CID 66020599
3-tert-butyl-4-chloro-1-methylpyrazole
CID 58331974
4-(2-bromoethyl)-3-tert-butyl-1-methylpyrazole
CID 83094887
3-tert-butyl-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,1-dimethylpyrazole-4-carboxamide
CID 75484222
4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-yn-1-ol
CID 66020806
3-tert-butyl-1-methyl-4-(4-methylphenyl)pyrazole
CID 58157464
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol
CID 83088814
3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]propan-1-ol
CID 83082881
4-amino-3-(3-tert-butyl-1-methylpyrazol-4-yl)-4-methylpentan-1-ol
CID 83094621
3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 83092687
4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol
CID 83089718
3-tert-butyl-N,1-dimethyl-N-(1-pyridin-4-ylethyl)pyrazole-4-carboxamide
CID 154739477

Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-1-methylpyrazole-4-carbodithioate?
The IUPAC name of methyl 3-tert-butyl-1-methylpyrazole-4-carbodithioate (CID 155787911) is methyl 3-tert-butyl-1-methylpyrazole-4-carbodithioate.
What is the SMILES notation for methyl 3-tert-butyl-1-methylpyrazole-4-carbodithioate?
The canonical SMILES for methyl 3-tert-butyl-1-methylpyrazole-4-carbodithioate is CSC(=S)c1cn(C)nc1C(C)(C)C.
What is the InChIKey of methyl 3-tert-butyl-1-methylpyrazole-4-carbodithioate?
The InChIKey is IJKZVTBZYSDEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S2/c1-10(2,3)8-7(9(13)14-5)6-12(4)11-8/h6H,1-5H3.
What are the key properties of methyl 3-tert-butyl-1-methylpyrazole-4-carbodithioate?
methyl 3-tert-butyl-1-methylpyrazole-4-carbodithioate has a molecular weight of 228.39 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-1-methylpyrazole-4-carbodithioate is sourced from PubChem (CID 155787911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).