sodium 1-methylimidazole-2-thiolate

C4H5N2NaS — CID 23683688

IUPACsodium 1-methylimidazole-2-thiolate
SMILESCn1ccnc1[S-].[Na+]
InChIInChI=1S/C4H6N2S.Na/c1-6-3-2-5-4(6)7;/h2-3H,1H3,(H,5,7);/q;+1/p-1
InChIKeyFFTBRYJVCFQWCH-UHFFFAOYSA-M
MW136.16 g/mol
LogP-2.67
Rot. Bonds

About sodium 1-methylimidazole-2-thiolate

sodium 1-methylimidazole-2-thiolate (PubChem CID 23683688) has the molecular formula C4H5N2NaS and a molecular weight of 136.16 g/mol. Its IUPAC name is sodium 1-methylimidazole-2-thiolate.

Molecular Properties

Compound Namesodium 1-methylimidazole-2-thiolate
PubChem CID23683688
Molecular FormulaC4H5N2NaS
Molecular Weight136.16 g/mol
Exact Mass136.01
IUPAC Namesodium 1-methylimidazole-2-thiolate
SMILESCn1ccnc1[S-].[Na+]
InChIInChI=1S/C4H6N2S.Na/c1-6-3-2-5-4(6)7;/h2-3H,1H3,(H,5,7);/q;+1/p-1
InChIKeyFFTBRYJVCFQWCH-UHFFFAOYSA-M
XLogP-2.67
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.16
LogP ≤ 5-2.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(1-methylimidazol-2-yl)ethanamine
CID 42220137
methane;1-(1-methylimidazol-2-yl)ethanol
CID 174578222
1-methyl-2-pentan-3-ylimidazole
CID 89261277
(1S)-1-(1-methylimidazol-2-yl)ethanamine;dihydrochloride
CID 162341662
1-methyl-2-[4-(1-methylimidazol-2-yl)phenyl]imidazole
CID 1088925
bis(1-methylimidazol-2-yl)methylhydrazine
CID 105258117
sodium 2-hydroxy-2-(1-methylimidazol-2-yl)acetate
CID 167726332
1-methyl-2-[4-[4-(1-methylimidazol-2-yl)phenyl]phenyl]imidazole
CID 132575754
2-(fluoromethyl)-1-methylimidazole
CID 11679811
carbon dioxide;1-methylimidazol-2-amine
CID 159291040
1-methyl-2-[3-(1-methylimidazol-2-yl)propyl]imidazole
CID 67392091
1,2-dimethylimidazole;trifluoroborane
CID 171040969

Frequently Asked Questions

What is the IUPAC name of sodium 1-methylimidazole-2-thiolate?
The IUPAC name of sodium 1-methylimidazole-2-thiolate (CID 23683688) is sodium 1-methylimidazole-2-thiolate.
What is the SMILES notation for sodium 1-methylimidazole-2-thiolate?
The canonical SMILES for sodium 1-methylimidazole-2-thiolate is Cn1ccnc1[S-].[Na+].
What is the InChIKey of sodium 1-methylimidazole-2-thiolate?
The InChIKey is FFTBRYJVCFQWCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6N2S.Na/c1-6-3-2-5-4(6)7;/h2-3H,1H3,(H,5,7);/q;+1/p-1.
What are the key properties of sodium 1-methylimidazole-2-thiolate?
sodium 1-methylimidazole-2-thiolate has a molecular weight of 136.16 g/mol, XLogP of -2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methylimidazole-2-thiolate is sourced from PubChem (CID 23683688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).