4-(hydroxymethyl)-3-(1-propylpiperidin-4-yl)-1H-imidazole-2-thione

C12H21N3OS — CID 66147813

IUPAC4-(hydroxymethyl)-3-(1-propylpiperidin-4-yl)-1H-imidazole-2-thione
SMILESCCCN1CCC(n2c(CO)c[nH]c2=S)CC1
InChIInChI=1S/C12H21N3OS/c1-2-5-14-6-3-10(4-7-14)15-11(9-16)8-13-12(15)17/h8,10,16H,2-7,9H2,1H3,(H,13,17)
InChIKeyRECFNSADJCTVJG-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.08
Rot. Bonds4

About 4-(hydroxymethyl)-3-(1-propylpiperidin-4-yl)-1H-imidazole-2-thione

4-(hydroxymethyl)-3-(1-propylpiperidin-4-yl)-1H-imidazole-2-thione (PubChem CID 66147813) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(1-propylpiperidin-4-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(1-propylpiperidin-4-yl)-1H-imidazole-2-thione
PubChem CID66147813
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name4-(hydroxymethyl)-3-(1-propylpiperidin-4-yl)-1H-imidazole-2-thione
SMILESCCCN1CCC(n2c(CO)c[nH]c2=S)CC1
InChIInChI=1S/C12H21N3OS/c1-2-5-14-6-3-10(4-7-14)15-11(9-16)8-13-12(15)17/h8,10,16H,2-7,9H2,1H3,(H,13,17)
InChIKeyRECFNSADJCTVJG-UHFFFAOYSA-N
XLogP2.08
TPSA44.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-(1-propylpiperidin-4-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-(1-propylpiperidin-4-yl)-1H-imidazole-2-thione (CID 66147813) is 4-(hydroxymethyl)-3-(1-propylpiperidin-4-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-(1-propylpiperidin-4-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-(1-propylpiperidin-4-yl)-1H-imidazole-2-thione is CCCN1CCC(n2c(CO)c[nH]c2=S)CC1.
What is the InChIKey of 4-(hydroxymethyl)-3-(1-propylpiperidin-4-yl)-1H-imidazole-2-thione?
The InChIKey is RECFNSADJCTVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-2-5-14-6-3-10(4-7-14)15-11(9-16)8-13-12(15)17/h8,10,16H,2-7,9H2,1H3,(H,13,17).
What are the key properties of 4-(hydroxymethyl)-3-(1-propylpiperidin-4-yl)-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-(1-propylpiperidin-4-yl)-1H-imidazole-2-thione has a molecular weight of 255.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(1-propylpiperidin-4-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 66147813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).