O-propyl imidazole-1-carbothioate;hydrochloride

C7H11ClN2OS — CID 122182173

IUPACO-propyl imidazole-1-carbothioate;hydrochloride
SMILESCCCOC(=S)n1ccnc1.Cl
InChIInChI=1S/C7H10N2OS.ClH/c1-2-5-10-7(11)9-4-3-8-6-9;/h3-4,6H,2,5H2,1H3;1H
InChIKeyCVJHPUZZPNUZJT-UHFFFAOYSA-N
MW206.70 g/mol
LogP1.86
Rot. Bonds2

About O-propyl imidazole-1-carbothioate;hydrochloride

O-propyl imidazole-1-carbothioate;hydrochloride (PubChem CID 122182173) has the molecular formula C7H11ClN2OS and a molecular weight of 206.70 g/mol. Its IUPAC name is O-propyl imidazole-1-carbothioate;hydrochloride.

Molecular Properties

Compound NameO-propyl imidazole-1-carbothioate;hydrochloride
PubChem CID122182173
Molecular FormulaC7H11ClN2OS
Molecular Weight206.70 g/mol
Exact Mass206.03
IUPAC NameO-propyl imidazole-1-carbothioate;hydrochloride
SMILESCCCOC(=S)n1ccnc1.Cl
InChIInChI=1S/C7H10N2OS.ClH/c1-2-5-10-7(11)9-4-3-8-6-9;/h3-4,6H,2,5H2,1H3;1H
InChIKeyCVJHPUZZPNUZJT-UHFFFAOYSA-N
XLogP1.86
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.70
LogP ≤ 51.86
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

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1-(2-Hydroxyethyl)-3-methylimidazolium chloride
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1-(diethoxymethyl)-1H-imidazole
CID 3849535
1-Ethynyl-2-(3-methoxyprop-1-ynyl)imidazole
CID 12130697
1H-Imidazolium, 1-((3-butynyloxy)methyl)-2,3-dimethyl-, chloride
CID 3088445
1-(methoxymethyl)-1H-imidazole
CID 88359
1,3-Dimethylimidazolium Chloride
CID 11062432
1-(2-methoxyethyl)-1H-imidazole
CID 14366840
O-ethyl imidazole-1-carbothioate;hydrochloride
CID 53303159
N,N-bis(2-methylpropyl)imidazole-1-carbothioamide;hydrochloride
CID 122182287
O-Ethyl S-(1-methyl-1H-imidazol-2-yl) thiocarbonate
CID 68132

Frequently Asked Questions

What is the IUPAC name of O-propyl imidazole-1-carbothioate;hydrochloride?
The IUPAC name of O-propyl imidazole-1-carbothioate;hydrochloride (CID 122182173) is O-propyl imidazole-1-carbothioate;hydrochloride.
What is the SMILES notation for O-propyl imidazole-1-carbothioate;hydrochloride?
The canonical SMILES for O-propyl imidazole-1-carbothioate;hydrochloride is CCCOC(=S)n1ccnc1.Cl.
What is the InChIKey of O-propyl imidazole-1-carbothioate;hydrochloride?
The InChIKey is CVJHPUZZPNUZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS.ClH/c1-2-5-10-7(11)9-4-3-8-6-9;/h3-4,6H,2,5H2,1H3;1H.
What are the key properties of O-propyl imidazole-1-carbothioate;hydrochloride?
O-propyl imidazole-1-carbothioate;hydrochloride has a molecular weight of 206.70 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl imidazole-1-carbothioate;hydrochloride is sourced from PubChem (CID 122182173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).