sodium 2,5-dimethyl-1H-imidazole-4-carbodithioate

C6H7N2NaS2 — CID 23710801

IUPACsodium 2,5-dimethyl-1H-imidazole-4-carbodithioate
SMILESCc1nc(C(=S)[S-])c(C)[nH]1.[Na+]
InChIInChI=1S/C6H8N2S2.Na/c1-3-5(6(9)10)8-4(2)7-3;/h1-2H3,(H,7,8)(H,9,10);/q;+1/p-1
InChIKeyFNXSNBLPGKSTPG-UHFFFAOYSA-M
MW194.26 g/mol
LogP-1.75
Rot. Bonds1

About sodium 2,5-dimethyl-1H-imidazole-4-carbodithioate

sodium 2,5-dimethyl-1H-imidazole-4-carbodithioate (PubChem CID 23710801) has the molecular formula C6H7N2NaS2 and a molecular weight of 194.26 g/mol. Its IUPAC name is sodium 2,5-dimethyl-1H-imidazole-4-carbodithioate.

Molecular Properties

Compound Namesodium 2,5-dimethyl-1H-imidazole-4-carbodithioate
PubChem CID23710801
Molecular FormulaC6H7N2NaS2
Molecular Weight194.26 g/mol
Exact Mass193.99
IUPAC Namesodium 2,5-dimethyl-1H-imidazole-4-carbodithioate
SMILESCc1nc(C(=S)[S-])c(C)[nH]1.[Na+]
InChIInChI=1S/C6H8N2S2.Na/c1-3-5(6(9)10)8-4(2)7-3;/h1-2H3,(H,7,8)(H,9,10);/q;+1/p-1
InChIKeyFNXSNBLPGKSTPG-UHFFFAOYSA-M
XLogP-1.75
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethyl-1H-imidazol-4-yl)prop-2-enal
CID 141018141
ethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride
CID 129032483
1-(2,6-dimethyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone
CID 22110117
2,5-dimethyl-N-(1,3-thiazol-2-yl)-1H-imidazole-4-carboxamide
CID 20683999
2-iodo-5-methyl-1H-imidazole-4-carboxylic acid
CID 22939881
2-methyl-1H-imidazole-4,5-dicarboxylate
CID 6994440
2,5-dimethyl-N-(thiophen-2-ylmethyl)-1H-imidazole-4-carboxamide
CID 126820136
ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate
CID 59079325
4-(2,5-dimethyl-1H-imidazol-4-yl)aniline
CID 82048495
1-[2-(4-hydroxyphenyl)-5-methyl-1H-imidazol-4-yl]ethanone
CID 135671326
ethyl 5-hydroxy-2-methyl-6-oxo-1H-pyrimidine-4-carboxylate
CID 136655437
acetaldehyde;butane-2,3-dione;molecular iodine;2,4,5-trimethyl-1H-imidazole
CID 161228444

Frequently Asked Questions

What is the IUPAC name of sodium 2,5-dimethyl-1H-imidazole-4-carbodithioate?
The IUPAC name of sodium 2,5-dimethyl-1H-imidazole-4-carbodithioate (CID 23710801) is sodium 2,5-dimethyl-1H-imidazole-4-carbodithioate.
What is the SMILES notation for sodium 2,5-dimethyl-1H-imidazole-4-carbodithioate?
The canonical SMILES for sodium 2,5-dimethyl-1H-imidazole-4-carbodithioate is Cc1nc(C(=S)[S-])c(C)[nH]1.[Na+].
What is the InChIKey of sodium 2,5-dimethyl-1H-imidazole-4-carbodithioate?
The InChIKey is FNXSNBLPGKSTPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8N2S2.Na/c1-3-5(6(9)10)8-4(2)7-3;/h1-2H3,(H,7,8)(H,9,10);/q;+1/p-1.
What are the key properties of sodium 2,5-dimethyl-1H-imidazole-4-carbodithioate?
sodium 2,5-dimethyl-1H-imidazole-4-carbodithioate has a molecular weight of 194.26 g/mol, XLogP of -1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,5-dimethyl-1H-imidazole-4-carbodithioate is sourced from PubChem (CID 23710801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).