benzyl 2-methylimidazole-1-carbodithioate;hydrochloride

C12H13ClN2S2 — CID 122182171

IUPACbenzyl 2-methylimidazole-1-carbodithioate;hydrochloride
SMILESCc1nccn1C(=S)SCc1ccccc1.Cl
InChIInChI=1S/C12H12N2S2.ClH/c1-10-13-7-8-14(10)12(15)16-9-11-5-3-2-4-6-11;/h2-8H,9H2,1H3;1H
InChIKeyLOFZRDIAWRCUTN-UHFFFAOYSA-N
MW284.84 g/mol
LogP3.68
Rot. Bonds2

About benzyl 2-methylimidazole-1-carbodithioate;hydrochloride

benzyl 2-methylimidazole-1-carbodithioate;hydrochloride (PubChem CID 122182171) has the molecular formula C12H13ClN2S2 and a molecular weight of 284.84 g/mol. Its IUPAC name is benzyl 2-methylimidazole-1-carbodithioate;hydrochloride.

Molecular Properties

Compound Namebenzyl 2-methylimidazole-1-carbodithioate;hydrochloride
PubChem CID122182171
Molecular FormulaC12H13ClN2S2
Molecular Weight284.84 g/mol
Exact Mass284.02
IUPAC Namebenzyl 2-methylimidazole-1-carbodithioate;hydrochloride
SMILESCc1nccn1C(=S)SCc1ccccc1.Cl
InChIInChI=1S/C12H12N2S2.ClH/c1-10-13-7-8-14(10)12(15)16-9-11-5-3-2-4-6-11;/h2-8H,9H2,1H3;1H
InChIKeyLOFZRDIAWRCUTN-UHFFFAOYSA-N
XLogP3.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.84
LogP ≤ 53.68
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 2-methylimidazole-1-carbodithioate;hydrochloride?
The IUPAC name of benzyl 2-methylimidazole-1-carbodithioate;hydrochloride (CID 122182171) is benzyl 2-methylimidazole-1-carbodithioate;hydrochloride.
What is the SMILES notation for benzyl 2-methylimidazole-1-carbodithioate;hydrochloride?
The canonical SMILES for benzyl 2-methylimidazole-1-carbodithioate;hydrochloride is Cc1nccn1C(=S)SCc1ccccc1.Cl.
What is the InChIKey of benzyl 2-methylimidazole-1-carbodithioate;hydrochloride?
The InChIKey is LOFZRDIAWRCUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2.ClH/c1-10-13-7-8-14(10)12(15)16-9-11-5-3-2-4-6-11;/h2-8H,9H2,1H3;1H.
What are the key properties of benzyl 2-methylimidazole-1-carbodithioate;hydrochloride?
benzyl 2-methylimidazole-1-carbodithioate;hydrochloride has a molecular weight of 284.84 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylimidazole-1-carbodithioate;hydrochloride is sourced from PubChem (CID 122182171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).