benzyl N'-benzylcarbamimidothioate;hydrochloride

C15H17ClN2S — CID 3056804

IUPACbenzyl N'-benzylcarbamimidothioate;hydrochloride
SMILESCl.N/C(=N\Cc1ccccc1)SCc1ccccc1
InChIInChI=1S/C15H16N2S.ClH/c16-15(17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14;/h1-10H,11-12H2,(H2,16,17);1H
InChIKeyDBMLOVXMDUZCJV-UHFFFAOYSA-N
MW292.84 g/mol
LogP3.86
Rot. Bonds4

About benzyl N'-benzylcarbamimidothioate;hydrochloride

benzyl N'-benzylcarbamimidothioate;hydrochloride (PubChem CID 3056804) has the molecular formula C15H17ClN2S and a molecular weight of 292.84 g/mol. Its IUPAC name is benzyl N'-benzylcarbamimidothioate;hydrochloride.

Molecular Properties

Compound Namebenzyl N'-benzylcarbamimidothioate;hydrochloride
PubChem CID3056804
Molecular FormulaC15H17ClN2S
Molecular Weight292.84 g/mol
Exact Mass292.08
IUPAC Namebenzyl N'-benzylcarbamimidothioate;hydrochloride
SMILESCl.N/C(=N\Cc1ccccc1)SCc1ccccc1
InChIInChI=1S/C15H16N2S.ClH/c16-15(17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14;/h1-10H,11-12H2,(H2,16,17);1H
InChIKeyDBMLOVXMDUZCJV-UHFFFAOYSA-N
XLogP3.86
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.84
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N'-benzylcarbamimidothioate;hydrochloride?
The IUPAC name of benzyl N'-benzylcarbamimidothioate;hydrochloride (CID 3056804) is benzyl N'-benzylcarbamimidothioate;hydrochloride.
What is the SMILES notation for benzyl N'-benzylcarbamimidothioate;hydrochloride?
The canonical SMILES for benzyl N'-benzylcarbamimidothioate;hydrochloride is Cl.N/C(=N\Cc1ccccc1)SCc1ccccc1.
What is the InChIKey of benzyl N'-benzylcarbamimidothioate;hydrochloride?
The InChIKey is DBMLOVXMDUZCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S.ClH/c16-15(17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14;/h1-10H,11-12H2,(H2,16,17);1H.
What are the key properties of benzyl N'-benzylcarbamimidothioate;hydrochloride?
benzyl N'-benzylcarbamimidothioate;hydrochloride has a molecular weight of 292.84 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-benzylcarbamimidothioate;hydrochloride is sourced from PubChem (CID 3056804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).