Basic information
- CAS
2986-20-1- Standard SMILES
CCSC(=N)N- InChIKey
VFIZBHJTOHUOEK-UHFFFAOYSA-N- Molecular formula
- C3H8N2S
- Average molar mass
- 104.18 g/mol
- Monoisotopic mass
- 104.04081926
Overview
S-Ethylisothiourea is a nitric oxide synthase inhibitor.
Names & identifiers
- Preferred name
- S-Ethylisothiourea
- IUPAC
- ethyl carbamimidothioate
- English name
- etiron
- Molecular formula
- C3H8N2S
- Molecular weight
- 104.17
Names & synonyms
s-ethylisothiourea2-Ethyl-2-thiopseudoureaetiron2986-20-1ethyronCarbamimidothioic acid, ethyl ester(ethylsulfanyl)methanimidamideS-ethylisothiouronium236P47H4VRDTXSID50183973ethylisothiuronium bromideRefChem:596841
Show more names
DTXCID90106464ethyl carbamimidothioateETHYLISOTHIOUREAS-EIT (hydrobromide)Pseudourea, 2-ethyl-2-thio-CHEMBL3216912-Ethyl-isothioureaS-Ethylisothiuronium bromide; S-Ethylthiuronium bromide; WR 539
Database identifiers
- CAS
2986-20-1- PubChem CID
- 5139
- DTXSID
DTXSID50183973- ChEMBL
CHEMBL321691- UNII
- 236P47H4VR
- Nikkaji
- J231.840G
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 75.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 52.8
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 159.6 · 159.6±23.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- 9.28 · 9.28±0.40(Predicted)
- FDA UNII
- 236 P47H4VR · 236P47H4VR
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Drugs used to induce drowsiness or sleep or to reduce psychological excitement or anxiety.
Drugs used to cause constriction of the blood vessels.
Upstream & downstream products
Downstream products
Suppliers3 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
苏州诺行贸易有限公司0512-65816829 18662214788 · [email protected]
Related reactions
9 records
Compound notes
Loading…