ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate

C9H12N2O2S2 — CID 11242009

IUPACethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate
SMILESCCOC(=O)CCSC(=S)n1ccnc1
InChIInChI=1S/C9H12N2O2S2/c1-2-13-8(12)3-6-15-9(14)11-5-4-10-7-11/h4-5,7H,2-3,6H2,1H3
InChIKeyNMUUTNVIQJTIJZ-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.70
Rot. Bonds4

About ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate

ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate (PubChem CID 11242009) has the molecular formula C9H12N2O2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate
PubChem CID11242009
Molecular FormulaC9H12N2O2S2
Molecular Weight244.34 g/mol
Exact Mass244.03
IUPAC Nameethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate
SMILESCCOC(=O)CCSC(=S)n1ccnc1
InChIInChI=1S/C9H12N2O2S2/c1-2-13-8(12)3-6-15-9(14)11-5-4-10-7-11/h4-5,7H,2-3,6H2,1H3
InChIKeyNMUUTNVIQJTIJZ-UHFFFAOYSA-N
XLogP1.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanoic acid
CID 16791468
2-(Imidazole-1-carbothioylsulfanyl)ethyl acetate;hydrochloride
CID 122182168
Butyl imidazole-1-carbodithioate
CID 76324392
Ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride
CID 53303034
Diethyl (1-methyl-2-imidazolylthio)malonate
CID 7080021
2-(Imidazole-1-carbothioylsulfanyl)ethyl acetate
CID 53303033
1,3-Dimethyl-2[(oxopropyl)thio]imidazolium
CID 123415149
3-(2-(2-Mercaptoacetoxy)ethyl)-1-methyl-1h-imidazol-3-ium bromide
CID 129846644
CID 134969364
CID 134969364
Methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoate
CID 64263657
Methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methylpropanoate
CID 64264480
Methyl 2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylsulfanyl]propanoate
CID 75371804

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate?
The IUPAC name of ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate (CID 11242009) is ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate.
What is the SMILES notation for ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate?
The canonical SMILES for ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate is CCOC(=O)CCSC(=S)n1ccnc1.
What is the InChIKey of ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate?
The InChIKey is NMUUTNVIQJTIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2/c1-2-13-8(12)3-6-15-9(14)11-5-4-10-7-11/h4-5,7H,2-3,6H2,1H3.
What are the key properties of ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate?
ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate has a molecular weight of 244.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate is sourced from PubChem (CID 11242009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).