(ethylsulfanyl)methanimidamide

• ChemBase ID: 1985
• Molecular Formular: C3H8N2S
• Molecular Mass: 104.17402
• Monoisotopic Mass: 104.04081927
• SMILES: CCSC(=N)N
• Canonical SMILES: CCSC(=N)N
• InChI: InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)
• InChIKey: VFIZBHJTOHUOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (ethylsulfanyl)methanimidamide
• IUPAC Traditional name: S-ethylisothiourea
• Synonyms: Ethylisothiourea; S-Ethylisothiourea

Database IDs

• CAS Number: 1071-37-0; 2986-20-1
• PubChem SID: 46508006; 160965440; 46508727
• PubChem CID: 5139

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7480562
• LogD (pH = 7.4): -1.6819309
• Log P: 0.6664905
• Molar Refractivity: 39.7771 cm^3
• Polarizability: 11.205958 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.03
• LOG S: -1.34
• Solubility (Water): 4.77e+00 g/l

DETAILS

DrugBank - DB02539

Drug information: experimental

DrugBank - DB02234

Drug information: experimental