4-tert-butyl-3-morpholin-4-yl-1H-imidazole-2-thione

C11H19N3OS — CID 83020185

IUPAC4-tert-butyl-3-morpholin-4-yl-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1N1CCOCC1
InChIInChI=1S/C11H19N3OS/c1-11(2,3)9-8-12-10(16)14(9)13-4-6-15-7-5-13/h8H,4-7H2,1-3H3,(H,12,16)
InChIKeyMGRHIWYUQZZFHQ-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.81
Rot. Bonds1

About 4-tert-butyl-3-morpholin-4-yl-1H-imidazole-2-thione

4-tert-butyl-3-morpholin-4-yl-1H-imidazole-2-thione (PubChem CID 83020185) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-tert-butyl-3-morpholin-4-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-morpholin-4-yl-1H-imidazole-2-thione
PubChem CID83020185
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name4-tert-butyl-3-morpholin-4-yl-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1N1CCOCC1
InChIInChI=1S/C11H19N3OS/c1-11(2,3)9-8-12-10(16)14(9)13-4-6-15-7-5-13/h8H,4-7H2,1-3H3,(H,12,16)
InChIKeyMGRHIWYUQZZFHQ-UHFFFAOYSA-N
XLogP1.81
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.81
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

4-tert-butyl-3-(oxan-4-yl)-1H-imidazole-2-thione
CID 81335878
4-tert-butyl-3-(1-methylpiperidin-3-yl)-1H-imidazole-2-thione
CID 81336351
4-tert-butyl-3-(cyclohexylmethyl)-1H-imidazole-2-thione
CID 81334583
4-(2,3,4,5-tetramethylpyrrol-1-yl)morpholine
CID 12708663
4-methyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione
CID 81335287
3-(hydroxymethyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione
CID 83019374
5-chloro-3-morpholin-4-yl-1H-benzimidazole-2-thione
CID 83018582
4-methyl-3-(1-morpholin-4-ylpropan-2-yl)-1H-imidazole-2-thione
CID 81335774
4-tert-butyl-3-(2-ethoxyethyl)-1H-imidazole-2-thione
CID 81335761
6-bromo-5-fluoro-3-morpholin-4-yl-1H-benzimidazole-2-thione
CID 83017954
4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 81338926
1-morpholin-4-yl-2-sulfanylidenepyrimidin-4-one
CID 83025175

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-morpholin-4-yl-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-morpholin-4-yl-1H-imidazole-2-thione (CID 83020185) is 4-tert-butyl-3-morpholin-4-yl-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-morpholin-4-yl-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-morpholin-4-yl-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1N1CCOCC1.
What is the InChIKey of 4-tert-butyl-3-morpholin-4-yl-1H-imidazole-2-thione?
The InChIKey is MGRHIWYUQZZFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-11(2,3)9-8-12-10(16)14(9)13-4-6-15-7-5-13/h8H,4-7H2,1-3H3,(H,12,16).
What are the key properties of 4-tert-butyl-3-morpholin-4-yl-1H-imidazole-2-thione?
4-tert-butyl-3-morpholin-4-yl-1H-imidazole-2-thione has a molecular weight of 241.36 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-morpholin-4-yl-1H-imidazole-2-thione is sourced from PubChem (CID 83020185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).