2-(4-tert-butyl-1H-imidazol-5-yl)propane-2-thiol

C10H18N2S — CID 170289880

IUPAC2-(4-tert-butyl-1H-imidazol-5-yl)propane-2-thiol
SMILESCC(C)(C)c1nc[nH]c1C(C)(C)S
InChIInChI=1S/C10H18N2S/c1-9(2,3)7-8(10(4,5)13)12-6-11-7/h6,13H,1-5H3,(H,11,12)
InChIKeyGOIJIUATFHVTRO-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.87
Rot. Bonds1

About 2-(4-tert-butyl-1H-imidazol-5-yl)propane-2-thiol

2-(4-tert-butyl-1H-imidazol-5-yl)propane-2-thiol (PubChem CID 170289880) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-imidazol-5-yl)propane-2-thiol.

Molecular Properties

Compound Name2-(4-tert-butyl-1H-imidazol-5-yl)propane-2-thiol
PubChem CID170289880
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name2-(4-tert-butyl-1H-imidazol-5-yl)propane-2-thiol
SMILESCC(C)(C)c1nc[nH]c1C(C)(C)S
InChIInChI=1S/C10H18N2S/c1-9(2,3)7-8(10(4,5)13)12-6-11-7/h6,13H,1-5H3,(H,11,12)
InChIKeyGOIJIUATFHVTRO-UHFFFAOYSA-N
XLogP2.87
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.87
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 2-(4-tert-butyl-1H-imidazol-5-yl)propane-2-thiol?
The IUPAC name of 2-(4-tert-butyl-1H-imidazol-5-yl)propane-2-thiol (CID 170289880) is 2-(4-tert-butyl-1H-imidazol-5-yl)propane-2-thiol.
What is the SMILES notation for 2-(4-tert-butyl-1H-imidazol-5-yl)propane-2-thiol?
The canonical SMILES for 2-(4-tert-butyl-1H-imidazol-5-yl)propane-2-thiol is CC(C)(C)c1nc[nH]c1C(C)(C)S.
What is the InChIKey of 2-(4-tert-butyl-1H-imidazol-5-yl)propane-2-thiol?
The InChIKey is GOIJIUATFHVTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-9(2,3)7-8(10(4,5)13)12-6-11-7/h6,13H,1-5H3,(H,11,12).
What are the key properties of 2-(4-tert-butyl-1H-imidazol-5-yl)propane-2-thiol?
2-(4-tert-butyl-1H-imidazol-5-yl)propane-2-thiol has a molecular weight of 198.33 g/mol, XLogP of 2.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1H-imidazol-5-yl)propane-2-thiol is sourced from PubChem (CID 170289880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).