methyl imidazole-1-carbodithioate

C5H6N2S2 — CID 11062662

IUPACmethyl imidazole-1-carbodithioate
SMILESCSC(=S)n1ccnc1
InChIInChI=1S/C5H6N2S2/c1-9-5(8)7-3-2-6-4-7/h2-4H,1H3
InChIKeyZSKBYJIWBCCFMF-UHFFFAOYSA-N
MW158.25 g/mol
LogP1.38
Rot. Bonds

About methyl imidazole-1-carbodithioate

methyl imidazole-1-carbodithioate (PubChem CID 11062662) has the molecular formula C5H6N2S2 and a molecular weight of 158.25 g/mol. Its IUPAC name is methyl imidazole-1-carbodithioate.

Molecular Properties

Compound Namemethyl imidazole-1-carbodithioate
PubChem CID11062662
Molecular FormulaC5H6N2S2
Molecular Weight158.25 g/mol
Exact Mass158.00
IUPAC Namemethyl imidazole-1-carbodithioate
SMILESCSC(=S)n1ccnc1
InChIInChI=1S/C5H6N2S2/c1-9-5(8)7-3-2-6-4-7/h2-4H,1H3
InChIKeyZSKBYJIWBCCFMF-UHFFFAOYSA-N
XLogP1.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 51.38
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

1-Methylimidazole
CID 1390
1,2-Dimethylimidazole
CID 15617
1-Vinylimidazole
CID 66171
1-Ethyl-3-methylimidazolium chloride
CID 2734160
n-Propylimidazole
CID 118785
1-Ethyl-3-methylimidazolium iodide
CID 11075478
1,3-Dimethylimidazolium Iodide
CID 20334
1,1'-Thiocarbonyldiimidazole
CID 80264
1-Ethyl-1H-imidazole
CID 81540
1-Methyl-1H-imidazol-2-amine
CID 566321
1H-Imidazole, 1-ethenyl-2-methyl-
CID 76109
1-Ethyl-3-methylimidazolium thiocyanate
CID 16211115

Frequently Asked Questions

What is the IUPAC name of methyl imidazole-1-carbodithioate?
The IUPAC name of methyl imidazole-1-carbodithioate (CID 11062662) is methyl imidazole-1-carbodithioate.
What is the SMILES notation for methyl imidazole-1-carbodithioate?
The canonical SMILES for methyl imidazole-1-carbodithioate is CSC(=S)n1ccnc1.
What is the InChIKey of methyl imidazole-1-carbodithioate?
The InChIKey is ZSKBYJIWBCCFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2S2/c1-9-5(8)7-3-2-6-4-7/h2-4H,1H3.
What are the key properties of methyl imidazole-1-carbodithioate?
methyl imidazole-1-carbodithioate has a molecular weight of 158.25 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl imidazole-1-carbodithioate is sourced from PubChem (CID 11062662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).