N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C12H16N2S — CID 2886350

IUPACN-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCCNC(=S)N1CCc2ccccc2C1
InChIInChI=1S/C12H16N2S/c1-2-13-12(15)14-8-7-10-5-3-4-6-11(10)9-14/h3-6H,2,7-9H2,1H3,(H,13,15)
InChIKeySQZXXXUYDGHSLW-UHFFFAOYSA-N
MW220.34 g/mol
LogP1.94
Rot. Bonds1

About N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 2886350) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID2886350
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC NameN-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCCNC(=S)N1CCc2ccccc2C1
InChIInChI=1S/C12H16N2S/c1-2-13-12(15)14-8-7-10-5-3-4-6-11(10)9-14/h3-6H,2,7-9H2,1H3,(H,13,15)
InChIKeySQZXXXUYDGHSLW-UHFFFAOYSA-N
XLogP1.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide 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

N-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 9052961
N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 8619696
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946602
N-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3772062
ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 2134491
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946687
N-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 87881789
N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97099923
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 11919175
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 856666

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 2886350) is N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is CCNC(=S)N1CCc2ccccc2C1.
What is the InChIKey of N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is SQZXXXUYDGHSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-2-13-12(15)14-8-7-10-5-3-4-6-11(10)9-14/h3-6H,2,7-9H2,1H3,(H,13,15).
What are the key properties of N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 220.34 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 2886350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).