O-ethyl imidazole-1-carbothioate;hydrochloride

C6H9ClN2OS — CID 53303159

IUPACO-ethyl imidazole-1-carbothioate;hydrochloride
SMILESCCOC(=S)n1ccnc1.Cl
InChIInChI=1S/C6H8N2OS.ClH/c1-2-9-6(10)8-4-3-7-5-8;/h3-5H,2H2,1H3;1H
InChIKeyJNYUBPABGQCUDT-UHFFFAOYSA-N
MW192.67 g/mol
LogP1.47
Rot. Bonds1

About O-ethyl imidazole-1-carbothioate;hydrochloride

O-ethyl imidazole-1-carbothioate;hydrochloride (PubChem CID 53303159) has the molecular formula C6H9ClN2OS and a molecular weight of 192.67 g/mol. Its IUPAC name is O-ethyl imidazole-1-carbothioate;hydrochloride.

Molecular Properties

Compound NameO-ethyl imidazole-1-carbothioate;hydrochloride
PubChem CID53303159
Molecular FormulaC6H9ClN2OS
Molecular Weight192.67 g/mol
Exact Mass192.01
IUPAC NameO-ethyl imidazole-1-carbothioate;hydrochloride
SMILESCCOC(=S)n1ccnc1.Cl
InChIInChI=1S/C6H8N2OS.ClH/c1-2-9-6(10)8-4-3-7-5-8;/h3-5H,2H2,1H3;1H
InChIKeyJNYUBPABGQCUDT-UHFFFAOYSA-N
XLogP1.47
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.67
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-3-methylimidazolium ethylsulfate
CID 12095229
1-Ethyl-3-methylimidazolium chloride
CID 2734160
Ethyl 1H-imidazole-1-carboxylate
CID 87963
3-methyl-1-vinyl-1H-imidazolium methyl sulphate
CID 168565
1-Ethyl-3-methylimidazolium thiocyanate
CID 16211115
(2r)-N,N-Dimethyl-4-(1-Methylimidazol-2-Yl)oxy-Butan-2-Amine
CID 70701321
3-Methyl-1-vinylimidazolium chloride
CID 22138212
1-(2-Hydroxyethyl)-3-methylimidazolium chloride
CID 11499271
1-(diethoxymethyl)-1H-imidazole
CID 3849535
1-Ethenyl-3-methylimidazol-3-ium
CID 163648
1H-Imidazolium, 1-((3-butynyloxy)methyl)-2,3-dimethyl-, chloride
CID 3088445
1-(methoxymethyl)-1H-imidazole
CID 88359

Frequently Asked Questions

What is the IUPAC name of O-ethyl imidazole-1-carbothioate;hydrochloride?
The IUPAC name of O-ethyl imidazole-1-carbothioate;hydrochloride (CID 53303159) is O-ethyl imidazole-1-carbothioate;hydrochloride.
What is the SMILES notation for O-ethyl imidazole-1-carbothioate;hydrochloride?
The canonical SMILES for O-ethyl imidazole-1-carbothioate;hydrochloride is CCOC(=S)n1ccnc1.Cl.
What is the InChIKey of O-ethyl imidazole-1-carbothioate;hydrochloride?
The InChIKey is JNYUBPABGQCUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS.ClH/c1-2-9-6(10)8-4-3-7-5-8;/h3-5H,2H2,1H3;1H.
What are the key properties of O-ethyl imidazole-1-carbothioate;hydrochloride?
O-ethyl imidazole-1-carbothioate;hydrochloride has a molecular weight of 192.67 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl imidazole-1-carbothioate;hydrochloride is sourced from PubChem (CID 53303159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).