4-butan-2-yl-5-methyl-2H-imidazole-2-thiol

C8H14N2S — CID 129093473

IUPAC4-butan-2-yl-5-methyl-2H-imidazole-2-thiol
SMILESCCC(C)C1=NC(S)N=C1C
InChIInChI=1S/C8H14N2S/c1-4-5(2)7-6(3)9-8(11)10-7/h5,8,11H,4H2,1-3H3
InChIKeyPPEBRTZJVPPDTE-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.16
Rot. Bonds2

About 4-butan-2-yl-5-methyl-2H-imidazole-2-thiol

4-butan-2-yl-5-methyl-2H-imidazole-2-thiol (PubChem CID 129093473) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 4-butan-2-yl-5-methyl-2H-imidazole-2-thiol.

Molecular Properties

Compound Name4-butan-2-yl-5-methyl-2H-imidazole-2-thiol
PubChem CID129093473
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name4-butan-2-yl-5-methyl-2H-imidazole-2-thiol
SMILESCCC(C)C1=NC(S)N=C1C
InChIInChI=1S/C8H14N2S/c1-4-5(2)7-6(3)9-8(11)10-7/h5,8,11H,4H2,1-3H3
InChIKeyPPEBRTZJVPPDTE-UHFFFAOYSA-N
XLogP2.16
TPSA24.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.16
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 4-butan-2-yl-5-methyl-2H-imidazole-2-thiol?
The IUPAC name of 4-butan-2-yl-5-methyl-2H-imidazole-2-thiol (CID 129093473) is 4-butan-2-yl-5-methyl-2H-imidazole-2-thiol.
What is the SMILES notation for 4-butan-2-yl-5-methyl-2H-imidazole-2-thiol?
The canonical SMILES for 4-butan-2-yl-5-methyl-2H-imidazole-2-thiol is CCC(C)C1=NC(S)N=C1C.
What is the InChIKey of 4-butan-2-yl-5-methyl-2H-imidazole-2-thiol?
The InChIKey is PPEBRTZJVPPDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-4-5(2)7-6(3)9-8(11)10-7/h5,8,11H,4H2,1-3H3.
What are the key properties of 4-butan-2-yl-5-methyl-2H-imidazole-2-thiol?
4-butan-2-yl-5-methyl-2H-imidazole-2-thiol has a molecular weight of 170.28 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-5-methyl-2H-imidazole-2-thiol is sourced from PubChem (CID 129093473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).