3-[2-(diethylamino)-2-phenylethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione

C16H23N3OS — CID 66148433

IUPAC3-[2-(diethylamino)-2-phenylethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCN(CC)C(Cn1c(CO)c[nH]c1=S)c1ccccc1
InChIInChI=1S/C16H23N3OS/c1-3-18(4-2)15(13-8-6-5-7-9-13)11-19-14(12-20)10-17-16(19)21/h5-10,15,20H,3-4,11-12H2,1-2H3,(H,17,21)
InChIKeyAYBXXUHBFYNUDV-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.12
Rot. Bonds7

About 3-[2-(diethylamino)-2-phenylethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione

3-[2-(diethylamino)-2-phenylethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 66148433) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 3-[2-(diethylamino)-2-phenylethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2-(diethylamino)-2-phenylethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID66148433
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name3-[2-(diethylamino)-2-phenylethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCN(CC)C(Cn1c(CO)c[nH]c1=S)c1ccccc1
InChIInChI=1S/C16H23N3OS/c1-3-18(4-2)15(13-8-6-5-7-9-13)11-19-14(12-20)10-17-16(19)21/h5-10,15,20H,3-4,11-12H2,1-2H3,(H,17,21)
InChIKeyAYBXXUHBFYNUDV-UHFFFAOYSA-N
XLogP3.12
TPSA44.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.12
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 3-[2-(diethylamino)-2-phenylethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-[2-(diethylamino)-2-phenylethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 66148433) is 3-[2-(diethylamino)-2-phenylethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2-(diethylamino)-2-phenylethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-[2-(diethylamino)-2-phenylethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione is CCN(CC)C(Cn1c(CO)c[nH]c1=S)c1ccccc1.
What is the InChIKey of 3-[2-(diethylamino)-2-phenylethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is AYBXXUHBFYNUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-3-18(4-2)15(13-8-6-5-7-9-13)11-19-14(12-20)10-17-16(19)21/h5-10,15,20H,3-4,11-12H2,1-2H3,(H,17,21).
What are the key properties of 3-[2-(diethylamino)-2-phenylethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-[2-(diethylamino)-2-phenylethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 305.45 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)-2-phenylethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66148433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).