ethyl N,4-dihydroxybutanimidothioate

C6H13NO2S — CID 130130184

IUPACethyl N,4-dihydroxybutanimidothioate
SMILESCCSC(CCCO)=NO
InChIInChI=1S/C6H13NO2S/c1-2-10-6(7-9)4-3-5-8/h8-9H,2-5H2,1H3
InChIKeyGKZXHPUJCNBRDB-UHFFFAOYSA-N
MW163.24 g/mol
LogP1.30
Rot. Bonds4

About ethyl N,4-dihydroxybutanimidothioate

ethyl N,4-dihydroxybutanimidothioate (PubChem CID 130130184) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is ethyl N,4-dihydroxybutanimidothioate.

Molecular Properties

Compound Nameethyl N,4-dihydroxybutanimidothioate
PubChem CID130130184
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Nameethyl N,4-dihydroxybutanimidothioate
SMILESCCSC(CCCO)=NO
InChIInChI=1S/C6H13NO2S/c1-2-10-6(7-9)4-3-5-8/h8-9H,2-5H2,1H3
InChIKeyGKZXHPUJCNBRDB-UHFFFAOYSA-N
XLogP1.30
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (1Z)-5-[tert-butyl(dimethyl)silyl]oxy-N-hydroxypentanimidothioate
CID 56834455
ethyl N-ethylbutanimidothioate
CID 139565654
ethyl N-methylpropanimidothioate
CID 123780408
S-ethyl 2-hydroxyethanethioate
CID 57098490
6-hydroxyhexan-3-ylideneurea
CID 175251056
(1,2,3,4-13C4)butan-1-ol
CID 71309697
butan-1-ol
CID 20532113
butane;butane-1,4-diol
CID 160786697
5-hydroxypentan-2-one
CID 162230963
butane;butan-1-ol
CID 19774960
tris(butan-1-ol);zirconium
CID 25200102
potassium;butane-1,4-diol;ethanol;hydride
CID 173460715

Frequently Asked Questions

What is the IUPAC name of ethyl N,4-dihydroxybutanimidothioate?
The IUPAC name of ethyl N,4-dihydroxybutanimidothioate (CID 130130184) is ethyl N,4-dihydroxybutanimidothioate.
What is the SMILES notation for ethyl N,4-dihydroxybutanimidothioate?
The canonical SMILES for ethyl N,4-dihydroxybutanimidothioate is CCSC(CCCO)=NO.
What is the InChIKey of ethyl N,4-dihydroxybutanimidothioate?
The InChIKey is GKZXHPUJCNBRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-2-10-6(7-9)4-3-5-8/h8-9H,2-5H2,1H3.
What are the key properties of ethyl N,4-dihydroxybutanimidothioate?
ethyl N,4-dihydroxybutanimidothioate has a molecular weight of 163.24 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,4-dihydroxybutanimidothioate is sourced from PubChem (CID 130130184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).