methyl 3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate

C11H18N2O2S — CID 81334592

IUPACmethyl 3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
SMILESCOC(=O)CCn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C11H18N2O2S/c1-11(2,3)8-7-12-10(16)13(8)6-5-9(14)15-4/h7H,5-6H2,1-4H3,(H,12,16)
InChIKeyFHQABUZUWPHZOI-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.41
Rot. Bonds3

About methyl 3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate

methyl 3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate (PubChem CID 81334592) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is methyl 3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
PubChem CID81334592
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Namemethyl 3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
SMILESCOC(=O)CCn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C11H18N2O2S/c1-11(2,3)8-7-12-10(16)13(8)6-5-9(14)15-4/h7H,5-6H2,1-4H3,(H,12,16)
InChIKeyFHQABUZUWPHZOI-UHFFFAOYSA-N
XLogP2.41
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.41
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

3-[2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)ethyl]-1,1-dimethylurea
CID 83115136
4-tert-butyl-3-(2-ethoxyethyl)-1H-imidazole-2-thione
CID 81335761
4-tert-butyl-3-[2-(3,5-difluorophenyl)ethyl]-1H-imidazole-2-thione
CID 81336148
methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
CID 115508213
methyl 3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate
CID 81319393
2,2-dimethyl-3-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
CID 106276741
dimethyl butanedioate;2-methylbutan-2-ol
CID 174977208
methyl 3-(4-tert-butyl-2-oxoimidazolidin-1-yl)propanoate
CID 116980353
methyl 2-(5-tert-butyl-1H-pyrrol-3-yl)acetate
CID 139497481
methyl 4-oxo-4-[(5-sulfanylidenethiadiazolidin-2-yl)amino]butanoate
CID 54285592
methyl 3-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)propanoate
CID 67578158
methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 83417923

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate?
The IUPAC name of methyl 3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate (CID 81334592) is methyl 3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate.
What is the SMILES notation for methyl 3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate?
The canonical SMILES for methyl 3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate is COC(=O)CCn1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of methyl 3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate?
The InChIKey is FHQABUZUWPHZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-11(2,3)8-7-12-10(16)13(8)6-5-9(14)15-4/h7H,5-6H2,1-4H3,(H,12,16).
What are the key properties of methyl 3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate?
methyl 3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate has a molecular weight of 242.34 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate is sourced from PubChem (CID 81334592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).