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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Related Compounds

3-benzyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 2779712
(2R)-2-(diethylamino)-2-phenylethanol
CID 13119692
1-[2-(diethylamino)-2-phenylethyl]pyrrole-2,5-dione
CID 43198810
N,N-diethyl-N'-methyl-1-phenylethane-1,2-diamine
CID 43180194
(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-1-phenylethanamine
CID 101182941
N,N-diethyl-1-phenylnonan-1-amine;hydrobromide
CID 175211011
N,N-diethyl-1-phenyltetradecan-1-amine;hydrobromide
CID 175213976
2-[(2-amino-1-phenylethyl)-ethylamino]acetamide
CID 103101334
3-[[2-(diethylamino)-2-phenylethyl]amino]propan-1-ol
CID 54940285
N-[(2S)-2-(diethylamino)-2-phenylethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 25482491
N,N,N',N'-tetraethyl-1,2-diphenylethane-1,2-diamine
CID 595707
2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-propylacetamide
CID 66147809

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).