benzyl imidazole-1-carbodithioate;hydrochloride

C11H11ClN2S2 — CID 122182165

IUPACbenzyl imidazole-1-carbodithioate;hydrochloride
SMILESCl.S=C(SCc1ccccc1)n1ccnc1
InChIInChI=1S/C11H10N2S2.ClH/c14-11(13-7-6-12-9-13)15-8-10-4-2-1-3-5-10;/h1-7,9H,8H2;1H
InChIKeySPKFKHUEDOJFJL-UHFFFAOYSA-N
MW270.81 g/mol
LogP3.37
Rot. Bonds2

About benzyl imidazole-1-carbodithioate;hydrochloride

benzyl imidazole-1-carbodithioate;hydrochloride (PubChem CID 122182165) has the molecular formula C11H11ClN2S2 and a molecular weight of 270.81 g/mol. Its IUPAC name is benzyl imidazole-1-carbodithioate;hydrochloride.

Molecular Properties

Compound Namebenzyl imidazole-1-carbodithioate;hydrochloride
PubChem CID122182165
Molecular FormulaC11H11ClN2S2
Molecular Weight270.81 g/mol
Exact Mass270.01
IUPAC Namebenzyl imidazole-1-carbodithioate;hydrochloride
SMILESCl.S=C(SCc1ccccc1)n1ccnc1
InChIInChI=1S/C11H10N2S2.ClH/c14-11(13-7-6-12-9-13)15-8-10-4-2-1-3-5-10;/h1-7,9H,8H2;1H
InChIKeySPKFKHUEDOJFJL-UHFFFAOYSA-N
XLogP3.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.81
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl imidazole-1-carbodithioate;hydrochloride?
The IUPAC name of benzyl imidazole-1-carbodithioate;hydrochloride (CID 122182165) is benzyl imidazole-1-carbodithioate;hydrochloride.
What is the SMILES notation for benzyl imidazole-1-carbodithioate;hydrochloride?
The canonical SMILES for benzyl imidazole-1-carbodithioate;hydrochloride is Cl.S=C(SCc1ccccc1)n1ccnc1.
What is the InChIKey of benzyl imidazole-1-carbodithioate;hydrochloride?
The InChIKey is SPKFKHUEDOJFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S2.ClH/c14-11(13-7-6-12-9-13)15-8-10-4-2-1-3-5-10;/h1-7,9H,8H2;1H.
What are the key properties of benzyl imidazole-1-carbodithioate;hydrochloride?
benzyl imidazole-1-carbodithioate;hydrochloride has a molecular weight of 270.81 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl imidazole-1-carbodithioate;hydrochloride is sourced from PubChem (CID 122182165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).