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

C12H13BrN4S — CID 173359137

IUPAC[cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SC(C#N)=C1NCCc2ccccc21
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
InChIKeyYGNXGSVBMIAWAM-UHFFFAOYSA-N
MW325.24 g/mol
LogP2.23
Rot. Bonds1

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

[cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide (PubChem CID 173359137) has the molecular formula C12H13BrN4S and a molecular weight of 325.24 g/mol. Its IUPAC name is [cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name[cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide
PubChem CID173359137
Molecular FormulaC12H13BrN4S
Molecular Weight325.24 g/mol
Exact Mass324.00
IUPAC Name[cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SC(C#N)=C1NCCc2ccccc21
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
InChIKeyYGNXGSVBMIAWAM-UHFFFAOYSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Cyanomethylidene-1,2,3,4-tetrahydroisoquinoline
CID 5099364
[(E)-cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide
CID 173359136
Guanidine;1,2,3,4-tetrahydroisoquinoline
CID 175250271
(2Z)-3,4-dihydro-1(2H)-isoquinolinylideneethanenitrile
CID 1622537
(2E)-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile
CID 6270011
[(E)-cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate
CID 67859147
[cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate
CID 67859151
(2E)-2-amino-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile
CID 142988752

Frequently Asked Questions

What is the IUPAC name of [cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide?
The IUPAC name of [cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide (CID 173359137) is [cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide.
What is the SMILES notation for [cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide?
The canonical SMILES for [cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SC(C#N)=C1NCCc2ccccc21.
What is the InChIKey of [cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide?
The InChIKey is YGNXGSVBMIAWAM-UHFFFAOYSA-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.
What are the key properties of [cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide?
[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 [cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide is sourced from PubChem (CID 173359137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).