potassium 1-benzylsulfanyl-N-cyanomethanimidothioate

C9H7KN2S2 — CID 23683334

IUPACpotassium 1-benzylsulfanyl-N-cyanomethanimidothioate
SMILESN#C/N=C(\[S-])SCc1ccccc1.[K+]
InChIInChI=1S/C9H8N2S2.K/c10-7-11-9(12)13-6-8-4-2-1-3-5-8;/h1-5H,6H2,(H,11,12);/q;+1/p-1
InChIKeyOEBKBSRZLQYTCD-UHFFFAOYSA-M
MW246.40 g/mol
LogP-0.69
Rot. Bonds2

About potassium 1-benzylsulfanyl-N-cyanomethanimidothioate

potassium 1-benzylsulfanyl-N-cyanomethanimidothioate (PubChem CID 23683334) has the molecular formula C9H7KN2S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is potassium 1-benzylsulfanyl-N-cyanomethanimidothioate.

Molecular Properties

Compound Namepotassium 1-benzylsulfanyl-N-cyanomethanimidothioate
PubChem CID23683334
Molecular FormulaC9H7KN2S2
Molecular Weight246.40 g/mol
Exact Mass245.97
IUPAC Namepotassium 1-benzylsulfanyl-N-cyanomethanimidothioate
SMILESN#C/N=C(\[S-])SCc1ccccc1.[K+]
InChIInChI=1S/C9H8N2S2.K/c10-7-11-9(12)13-6-8-4-2-1-3-5-8;/h1-5H,6H2,(H,11,12);/q;+1/p-1
InChIKeyOEBKBSRZLQYTCD-UHFFFAOYSA-M
XLogP-0.69
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 1-benzylsulfanyl-N-cyanomethanimidothioate?
The IUPAC name of potassium 1-benzylsulfanyl-N-cyanomethanimidothioate (CID 23683334) is potassium 1-benzylsulfanyl-N-cyanomethanimidothioate.
What is the SMILES notation for potassium 1-benzylsulfanyl-N-cyanomethanimidothioate?
The canonical SMILES for potassium 1-benzylsulfanyl-N-cyanomethanimidothioate is N#C/N=C(\[S-])SCc1ccccc1.[K+].
What is the InChIKey of potassium 1-benzylsulfanyl-N-cyanomethanimidothioate?
The InChIKey is OEBKBSRZLQYTCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8N2S2.K/c10-7-11-9(12)13-6-8-4-2-1-3-5-8;/h1-5H,6H2,(H,11,12);/q;+1/p-1.
What are the key properties of potassium 1-benzylsulfanyl-N-cyanomethanimidothioate?
potassium 1-benzylsulfanyl-N-cyanomethanimidothioate has a molecular weight of 246.40 g/mol, XLogP of -0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-benzylsulfanyl-N-cyanomethanimidothioate is sourced from PubChem (CID 23683334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).