4-tert-butyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione

C14H25N3OS — CID 81335286

IUPAC4-tert-butyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CCCN1CCOCC1
InChIInChI=1S/C14H25N3OS/c1-14(2,3)12-11-15-13(19)17(12)6-4-5-16-7-9-18-10-8-16/h11H,4-10H2,1-3H3,(H,15,19)
InChIKeyFLTHEJKJFWWLLO-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.57
Rot. Bonds4

About 4-tert-butyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione

4-tert-butyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione (PubChem CID 81335286) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is 4-tert-butyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione
PubChem CID81335286
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name4-tert-butyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CCCN1CCOCC1
InChIInChI=1S/C14H25N3OS/c1-14(2,3)12-11-15-13(19)17(12)6-4-5-16-7-9-18-10-8-16/h11H,4-10H2,1-3H3,(H,15,19)
InChIKeyFLTHEJKJFWWLLO-UHFFFAOYSA-N
XLogP2.57
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.57
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-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 81335925
4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 114126849
1-(2-methoxyethyl)-5-(propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519162
5-tert-butyl-1-(3-methoxypropyl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519169
4-(1-Morpholin-4-ylethyl)-1,3-dihydroimidazole-2-thione
CID 67742968
3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione
CID 43348255
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-ethoxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863740
3-(2-morpholin-4-ylethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64864320

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione (CID 81335286) is 4-tert-butyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1CCCN1CCOCC1.
What is the InChIKey of 4-tert-butyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione?
The InChIKey is FLTHEJKJFWWLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-14(2,3)12-11-15-13(19)17(12)6-4-5-16-7-9-18-10-8-16/h11H,4-10H2,1-3H3,(H,15,19).
What are the key properties of 4-tert-butyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione has a molecular weight of 283.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81335286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).