5-methyl-1H-imidazole-4-thiol

C4H6N2S — CID 54116673

IUPAC5-methyl-1H-imidazole-4-thiol
SMILESCc1[nH]cnc1S
InChIInChI=1S/C4H6N2S/c1-3-4(7)6-2-5-3/h2,7H,1H3,(H,5,6)
InChIKeyNKUNUSAERRYNFF-UHFFFAOYSA-N
MW114.17 g/mol
LogP1.01
Rot. Bonds

About 5-methyl-1H-imidazole-4-thiol

5-methyl-1H-imidazole-4-thiol (PubChem CID 54116673) has the molecular formula C4H6N2S and a molecular weight of 114.17 g/mol. Its IUPAC name is 5-methyl-1H-imidazole-4-thiol.

Molecular Properties

Compound Name5-methyl-1H-imidazole-4-thiol
PubChem CID54116673
Molecular FormulaC4H6N2S
Molecular Weight114.17 g/mol
Exact Mass114.03
IUPAC Name5-methyl-1H-imidazole-4-thiol
SMILESCc1[nH]cnc1S
InChIInChI=1S/C4H6N2S/c1-3-4(7)6-2-5-3/h2,7H,1H3,(H,5,6)
InChIKeyNKUNUSAERRYNFF-UHFFFAOYSA-N
XLogP1.01
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1H-imidazole-4-thiol?
The IUPAC name of 5-methyl-1H-imidazole-4-thiol (CID 54116673) is 5-methyl-1H-imidazole-4-thiol.
What is the SMILES notation for 5-methyl-1H-imidazole-4-thiol?
The canonical SMILES for 5-methyl-1H-imidazole-4-thiol is Cc1[nH]cnc1S.
What is the InChIKey of 5-methyl-1H-imidazole-4-thiol?
The InChIKey is NKUNUSAERRYNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2S/c1-3-4(7)6-2-5-3/h2,7H,1H3,(H,5,6).
What are the key properties of 5-methyl-1H-imidazole-4-thiol?
5-methyl-1H-imidazole-4-thiol has a molecular weight of 114.17 g/mol, XLogP of 1.01, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1H-imidazole-4-thiol is sourced from PubChem (CID 54116673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).