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

C12H12N4S — CID 67859151

IUPAC[cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate
SMILES[H]/N=C(\N)SC(C#N)=C1NCCc2ccccc21
InChIInChI=1S/C12H12N4S/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)
InChIKeyNZSIZHFLZRDNNR-UHFFFAOYSA-N
MW244.32 g/mol
LogP1.65
Rot. Bonds1

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

[cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate (PubChem CID 67859151) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is [cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate.

Molecular Properties

Compound Name[cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate
PubChem CID67859151
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name[cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate
SMILES[H]/N=C(\N)SC(C#N)=C1NCCc2ccccc21
InChIInChI=1S/C12H12N4S/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)
InChIKeyNZSIZHFLZRDNNR-UHFFFAOYSA-N
XLogP1.65
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.65
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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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
[cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate;hydrobromide
CID 173359137
Guanidine;1,2,3,4-tetrahydroisoquinoline
CID 175250271
(2Z)-3,4-dihydro-1(2H)-isoquinolinylideneethanenitrile
CID 1622537
(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl carbamimidothioate
CID 2879571
[Amino-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methylsulfanyl]methylidene]azanium
CID 3573237
(3-Methyl-2,3,4-trihydroisoquinolylidene)methane-1,1-dicarbonitrile
CID 4668016
[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl] carbamimidothioate
CID 5345742
(2E)-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile
CID 6270011
2-[(3R)-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene]propanedinitrile
CID 51414241
2-[(3S)-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene]propanedinitrile
CID 51414336

Frequently Asked Questions

What is the IUPAC name of [cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate?
The IUPAC name of [cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate (CID 67859151) is [cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate.
What is the SMILES notation for [cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate?
The canonical SMILES for [cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate is [H]/N=C(\N)SC(C#N)=C1NCCc2ccccc21.
What is the InChIKey of [cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate?
The InChIKey is NZSIZHFLZRDNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/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).
What are the key properties of [cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate?
[cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate has a molecular weight of 244.32 g/mol, XLogP of 1.65, 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 is sourced from PubChem (CID 67859151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).