3-(2-morpholin-4-ylethyl)-4-propan-2-yl-1H-imidazole-2-thione

C12H21N3OS — CID 64864320

IUPAC3-(2-morpholin-4-ylethyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CCN1CCOCC1
InChIInChI=1S/C12H21N3OS/c1-10(2)11-9-13-12(17)15(11)4-3-14-5-7-16-8-6-14/h9-10H,3-8H2,1-2H3,(H,13,17)
InChIKeyTVBZICXJPVABQO-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.00
Rot. Bonds4

About 3-(2-morpholin-4-ylethyl)-4-propan-2-yl-1H-imidazole-2-thione

3-(2-morpholin-4-ylethyl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64864320) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 3-(2-morpholin-4-ylethyl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-morpholin-4-ylethyl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64864320
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name3-(2-morpholin-4-ylethyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CCN1CCOCC1
InChIInChI=1S/C12H21N3OS/c1-10(2)11-9-13-12(17)15(11)4-3-14-5-7-16-8-6-14/h9-10H,3-8H2,1-2H3,(H,13,17)
InChIKeyTVBZICXJPVABQO-UHFFFAOYSA-N
XLogP2.00
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-1-(2-methoxyethyl)-1H-imidazole-2-thiol
CID 12519159
4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 64863377
3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 105905340
1-(2-methoxyethyl)-5-(propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519162
4-(1-Morpholin-4-ylethyl)-1,3-dihydroimidazole-2-thione
CID 67742968
3-(1-morpholin-4-ylpropan-2-yl)-1H-imidazole-2-thione
CID 61504214
3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64862789
3-(2-butoxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862790
3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863162
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64863562
3-(2-ethoxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863740
3-(1-morpholin-4-ylpropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64864329

Frequently Asked Questions

What is the IUPAC name of 3-(2-morpholin-4-ylethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(2-morpholin-4-ylethyl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64864320) is 3-(2-morpholin-4-ylethyl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-morpholin-4-ylethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-morpholin-4-ylethyl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1CCN1CCOCC1.
What is the InChIKey of 3-(2-morpholin-4-ylethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is TVBZICXJPVABQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-10(2)11-9-13-12(17)15(11)4-3-14-5-7-16-8-6-14/h9-10H,3-8H2,1-2H3,(H,13,17).
What are the key properties of 3-(2-morpholin-4-ylethyl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(2-morpholin-4-ylethyl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 255.39 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-morpholin-4-ylethyl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64864320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).