3-methylimidazole-4-thiol

C4H6N2S — CID 25164830

IUPAC3-methylimidazole-4-thiol
SMILESCn1cncc1S
InChIInChI=1S/C4H6N2S/c1-6-3-5-2-4(6)7/h2-3,7H,1H3
InChIKeyUTXZGMZQRRBMIY-UHFFFAOYSA-N
MW114.17 g/mol
LogP0.71
Rot. Bonds

About 3-methylimidazole-4-thiol

3-methylimidazole-4-thiol (PubChem CID 25164830) has the molecular formula C4H6N2S and a molecular weight of 114.17 g/mol. Its IUPAC name is 3-methylimidazole-4-thiol.

Molecular Properties

Compound Name3-methylimidazole-4-thiol
PubChem CID25164830
Molecular FormulaC4H6N2S
Molecular Weight114.17 g/mol
Exact Mass114.03
IUPAC Name3-methylimidazole-4-thiol
SMILESCn1cncc1S
InChIInChI=1S/C4H6N2S/c1-6-3-5-2-4(6)7/h2-3,7H,1H3
InChIKeyUTXZGMZQRRBMIY-UHFFFAOYSA-N
XLogP0.71
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-methylimidazole-4-thiol?
The IUPAC name of 3-methylimidazole-4-thiol (CID 25164830) is 3-methylimidazole-4-thiol.
What is the SMILES notation for 3-methylimidazole-4-thiol?
The canonical SMILES for 3-methylimidazole-4-thiol is Cn1cncc1S.
What is the InChIKey of 3-methylimidazole-4-thiol?
The InChIKey is UTXZGMZQRRBMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2S/c1-6-3-5-2-4(6)7/h2-3,7H,1H3.
What are the key properties of 3-methylimidazole-4-thiol?
3-methylimidazole-4-thiol has a molecular weight of 114.17 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylimidazole-4-thiol is sourced from PubChem (CID 25164830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).