[5-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate

C13H12N4S — CID 59591139

IUPAC[5-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(CC#N)c2cccnc12
InChIInChI=1S/C13H12N4S/c14-6-5-9-3-4-10(8-18-13(15)16)12-11(9)2-1-7-17-12/h1-4,7H,5,8H2,(H3,15,16)
InChIKeyFIITVGUEXRIZAC-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.43
Rot. Bonds3

About [5-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate

[5-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate (PubChem CID 59591139) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is [5-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate.

Molecular Properties

Compound Name[5-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate
PubChem CID59591139
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name[5-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(CC#N)c2cccnc12
InChIInChI=1S/C13H12N4S/c14-6-5-9-3-4-10(8-18-13(15)16)12-11(9)2-1-7-17-12/h1-4,7H,5,8H2,(H3,15,16)
InChIKeyFIITVGUEXRIZAC-UHFFFAOYSA-N
XLogP2.43
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [5-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate?
The IUPAC name of [5-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate (CID 59591139) is [5-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate.
What is the SMILES notation for [5-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate?
The canonical SMILES for [5-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate is [H]/N=C(\N)SCc1ccc(CC#N)c2cccnc12.
What is the InChIKey of [5-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate?
The InChIKey is FIITVGUEXRIZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c14-6-5-9-3-4-10(8-18-13(15)16)12-11(9)2-1-7-17-12/h1-4,7H,5,8H2,(H3,15,16).
What are the key properties of [5-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate?
[5-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate has a molecular weight of 256.33 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate is sourced from PubChem (CID 59591139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).