ethyl N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamimidothioate

C13H19N3S — CID 23218115

IUPACethyl N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamimidothioate
SMILESCCS/C(N)=N\c1ccc2c(c1)CN(C)CC2
InChIInChI=1S/C13H19N3S/c1-3-17-13(14)15-12-5-4-10-6-7-16(2)9-11(10)8-12/h4-5,8H,3,6-7,9H2,1-2H3,(H2,14,15)
InChIKeyQCCXSQAJJJPYSZ-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.37
Rot. Bonds2

About ethyl N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamimidothioate

ethyl N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamimidothioate (PubChem CID 23218115) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is ethyl N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamimidothioate
PubChem CID23218115
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Nameethyl N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamimidothioate
SMILESCCS/C(N)=N\c1ccc2c(c1)CN(C)CC2
InChIInChI=1S/C13H19N3S/c1-3-17-13(14)15-12-5-4-10-6-7-16(2)9-11(10)8-12/h4-5,8H,3,6-7,9H2,1-2H3,(H2,14,15)
InChIKeyQCCXSQAJJJPYSZ-UHFFFAOYSA-N
XLogP2.37
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamimidothioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamimidothioate?
The IUPAC name of ethyl N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamimidothioate (CID 23218115) is ethyl N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamimidothioate.
What is the SMILES notation for ethyl N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamimidothioate?
The canonical SMILES for ethyl N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamimidothioate is CCS/C(N)=N\c1ccc2c(c1)CN(C)CC2.
What is the InChIKey of ethyl N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamimidothioate?
The InChIKey is QCCXSQAJJJPYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-3-17-13(14)15-12-5-4-10-6-7-16(2)9-11(10)8-12/h4-5,8H,3,6-7,9H2,1-2H3,(H2,14,15).
What are the key properties of ethyl N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamimidothioate?
ethyl N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamimidothioate has a molecular weight of 249.38 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamimidothioate is sourced from PubChem (CID 23218115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).