[(E)-cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide

C12H13BrN4S — CID 173359136

IUPAC[(E)-cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)S/C(C#N)=C1/NCCc2ccccc21
InChIInChI=1S/C12H12N4S.BrH/c13-7-10(17-12(14)15)11-9-4-2-1-3-8(9)5-6-16-11;/h1-4,16H,5-6H2,(H3,14,15);1H/b11-10+;
InChIKeyYGNXGSVBMIAWAM-ASTDGNLGSA-N
MW325.24 g/mol
LogP2.23
Rot. Bonds1

About [(E)-cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide

[(E)-cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide (PubChem CID 173359136) has the molecular formula C12H13BrN4S and a molecular weight of 325.24 g/mol. Its IUPAC name is [(E)-cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name[(E)-cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide
PubChem CID173359136
Molecular FormulaC12H13BrN4S
Molecular Weight325.24 g/mol
Exact Mass324.00
IUPAC Name[(E)-cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)S/C(C#N)=C1/NCCc2ccccc21
InChIInChI=1S/C12H12N4S.BrH/c13-7-10(17-12(14)15)11-9-4-2-1-3-8(9)5-6-16-11;/h1-4,16H,5-6H2,(H3,14,15);1H/b11-10+;
InChIKeyYGNXGSVBMIAWAM-ASTDGNLGSA-N
XLogP2.23
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 [(E)-cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide?
The IUPAC name of [(E)-cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide (CID 173359136) is [(E)-cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide.
What is the SMILES notation for [(E)-cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide?
The canonical SMILES for [(E)-cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)S/C(C#N)=C1/NCCc2ccccc21.
What is the InChIKey of [(E)-cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide?
The InChIKey is YGNXGSVBMIAWAM-ASTDGNLGSA-N. The full InChI is InChI=1S/C12H12N4S.BrH/c13-7-10(17-12(14)15)11-9-4-2-1-3-8(9)5-6-16-11;/h1-4,16H,5-6H2,(H3,14,15);1H/b11-10+;.
What are the key properties of [(E)-cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide?
[(E)-cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide has a molecular weight of 325.24 g/mol, XLogP of 2.23, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide is sourced from PubChem (CID 173359136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).