benzyl carbamimidothioate

C8H10N2S — CID 5138

IUPACbenzyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccccc1
InChIInChI=1S/C8H10N2S/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10)
InChIKeyGTRLQRHWPXEBLF-UHFFFAOYSA-N
MW166.25 g/mol
LogP1.81
Rot. Bonds2

About benzyl carbamimidothioate

benzyl carbamimidothioate (PubChem CID 5138) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is benzyl carbamimidothioate.

Molecular Properties

Compound Namebenzyl carbamimidothioate
PubChem CID5138
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Namebenzyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccccc1
InChIInChI=1S/C8H10N2S/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10)
InChIKeyGTRLQRHWPXEBLF-UHFFFAOYSA-N
XLogP1.81
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 51.81
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?
The IUPAC name of benzyl carbamimidothioate (CID 5138) is benzyl carbamimidothioate.
What is the SMILES notation for benzyl carbamimidothioate?
The canonical SMILES for benzyl carbamimidothioate is [H]/N=C(\N)SCc1ccccc1.
What is the InChIKey of benzyl carbamimidothioate?
The InChIKey is GTRLQRHWPXEBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10).
What are the key properties of benzyl carbamimidothioate?
benzyl carbamimidothioate has a molecular weight of 166.25 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbamimidothioate is sourced from PubChem (CID 5138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).