4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione

C11H19N3OS — CID 18738686

IUPAC4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione
SMILESCN1CCC(Cn2c(CO)c[nH]c2=S)CC1
InChIInChI=1S/C11H19N3OS/c1-13-4-2-9(3-5-13)7-14-10(8-15)6-12-11(14)16/h6,9,15H,2-5,7-8H2,1H3,(H,12,16)
InChIKeyZJOFYHYZOYWLEQ-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.38
Rot. Bonds3

About 4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione

4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione (PubChem CID 18738686) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione
PubChem CID18738686
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione
SMILESCN1CCC(Cn2c(CO)c[nH]c2=S)CC1
InChIInChI=1S/C11H19N3OS/c1-13-4-2-9(3-5-13)7-14-10(8-15)6-12-11(14)16/h6,9,15H,2-5,7-8H2,1H3,(H,12,16)
InChIKeyZJOFYHYZOYWLEQ-UHFFFAOYSA-N
XLogP1.38
TPSA44.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.38
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-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione (CID 18738686) is 4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione is CN1CCC(Cn2c(CO)c[nH]c2=S)CC1.
What is the InChIKey of 4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione?
The InChIKey is ZJOFYHYZOYWLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-13-4-2-9(3-5-13)7-14-10(8-15)6-12-11(14)16/h6,9,15H,2-5,7-8H2,1H3,(H,12,16).
What are the key properties of 4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione has a molecular weight of 241.36 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 18738686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).