ethyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate

C11H18N2O2S — CID 64863560

IUPACethyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
SMILESCCOC(=O)CCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C11H18N2O2S/c1-4-15-10(14)5-6-13-9(8(2)3)7-12-11(13)16/h7-8H,4-6H2,1-3H3,(H,12,16)
InChIKeyJTOQRSLDTHPGFQ-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.62
Rot. Bonds5

About ethyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate

ethyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate (PubChem CID 64863560) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is ethyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
PubChem CID64863560
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Nameethyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
SMILESCCOC(=O)CCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C11H18N2O2S/c1-4-15-10(14)5-6-13-9(8(2)3)7-12-11(13)16/h7-8H,4-6H2,1-3H3,(H,12,16)
InChIKeyJTOQRSLDTHPGFQ-UHFFFAOYSA-N
XLogP2.62
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.62
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

Ethyl 2-(1-methyl-2-thioxo-2,3-dihydro-1H-imidazol-4-yl)acetate
CID 14257121
3-(3-methoxy-2-methylpropyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863371
ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetate
CID 64864130
methyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
CID 64864134
ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
CID 64864135
3-(3-methoxypropyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64864908
methyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
CID 64865108
ethyl 4-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)butanoate
CID 64865125
3-(3-ethoxypropyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64865495
methyl 3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
CID 81334592
ethyl 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)butanoate
CID 81334639
methyl 3-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
CID 81334704

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate?
The IUPAC name of ethyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate (CID 64863560) is ethyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate?
The canonical SMILES for ethyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate is CCOC(=O)CCn1c(C(C)C)c[nH]c1=S.
What is the InChIKey of ethyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate?
The InChIKey is JTOQRSLDTHPGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-15-10(14)5-6-13-9(8(2)3)7-12-11(13)16/h7-8H,4-6H2,1-3H3,(H,12,16).
What are the key properties of ethyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate?
ethyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate has a molecular weight of 242.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate is sourced from PubChem (CID 64863560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).