benzyl carbamimidothioate;hydrochloride

C8H11ClN2S — CID 10852

IUPACbenzyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccccc1
InChIInChI=1S/C8H10N2S.ClH/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H
InChIKeyWJAASTDRAAMYNK-UHFFFAOYSA-N
MW202.71 g/mol
LogP2.24
Rot. Bonds2

About benzyl carbamimidothioate;hydrochloride

benzyl carbamimidothioate;hydrochloride (PubChem CID 10852) has the molecular formula C8H11ClN2S and a molecular weight of 202.71 g/mol. Its IUPAC name is benzyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Namebenzyl carbamimidothioate;hydrochloride
PubChem CID10852
Molecular FormulaC8H11ClN2S
Molecular Weight202.71 g/mol
Exact Mass202.03
IUPAC Namebenzyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccccc1
InChIInChI=1S/C8H10N2S.ClH/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H
InChIKeyWJAASTDRAAMYNK-UHFFFAOYSA-N
XLogP2.24
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.71
LogP ≤ 52.24
H-Bond Donors ≤ 52
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 carbamimidothioate;hydrochloride?
The IUPAC name of benzyl carbamimidothioate;hydrochloride (CID 10852) is benzyl carbamimidothioate;hydrochloride.
What is the SMILES notation for benzyl carbamimidothioate;hydrochloride?
The canonical SMILES for benzyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1ccccc1.
What is the InChIKey of benzyl carbamimidothioate;hydrochloride?
The InChIKey is WJAASTDRAAMYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S.ClH/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H.
What are the key properties of benzyl carbamimidothioate;hydrochloride?
benzyl carbamimidothioate;hydrochloride has a molecular weight of 202.71 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 10852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).