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

C10H17N3O2S — CID 79077130

IUPAC4-(hydroxymethyl)-3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione
SMILESCN1CCOC(Cn2c(CO)c[nH]c2=S)C1
InChIInChI=1S/C10H17N3O2S/c1-12-2-3-15-9(5-12)6-13-8(7-14)4-11-10(13)16/h4,9,14H,2-3,5-7H2,1H3,(H,11,16)
InChIKeyHYDZMZNWLYFFLH-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.37
Rot. Bonds3

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

4-(hydroxymethyl)-3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione (PubChem CID 79077130) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione
PubChem CID79077130
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name4-(hydroxymethyl)-3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione
SMILESCN1CCOC(Cn2c(CO)c[nH]c2=S)C1
InChIInChI=1S/C10H17N3O2S/c1-12-2-3-15-9(5-12)6-13-8(7-14)4-11-10(13)16/h4,9,14H,2-3,5-7H2,1H3,(H,11,16)
InChIKeyHYDZMZNWLYFFLH-UHFFFAOYSA-N
XLogP0.37
TPSA53.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione (CID 79077130) is 4-(hydroxymethyl)-3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione is CN1CCOC(Cn2c(CO)c[nH]c2=S)C1.
What is the InChIKey of 4-(hydroxymethyl)-3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione?
The InChIKey is HYDZMZNWLYFFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-12-2-3-15-9(5-12)6-13-8(7-14)4-11-10(13)16/h4,9,14H,2-3,5-7H2,1H3,(H,11,16).
What are the key properties of 4-(hydroxymethyl)-3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione has a molecular weight of 243.33 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 79077130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).