1-cyano-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)hexyl]-3-pyridin-4-ylguanidine

C22H28N6S — CID 143831494

IUPAC1-cyano-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)hexyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCSN1CCc2ccccc2C1)Nc1ccncc1
InChIInChI=1S/C22H28N6S/c23-18-26-22(27-21-9-13-24-14-10-21)25-12-5-1-2-6-16-29-28-15-11-19-7-3-4-8-20(19)17-28/h3-4,7-10,13-14H,1-2,5-6,11-12,15-17H2,(H2,24,25,26,27)
InChIKeyHAZCQFBFSLQIST-UHFFFAOYSA-N
MW408.58 g/mol
LogP4.19
Rot. Bonds9

About 1-cyano-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)hexyl]-3-pyridin-4-ylguanidine

1-cyano-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)hexyl]-3-pyridin-4-ylguanidine (PubChem CID 143831494) has the molecular formula C22H28N6S and a molecular weight of 408.58 g/mol. Its IUPAC name is 1-cyano-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)hexyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)hexyl]-3-pyridin-4-ylguanidine
PubChem CID143831494
Molecular FormulaC22H28N6S
Molecular Weight408.58 g/mol
Exact Mass408.21
IUPAC Name1-cyano-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)hexyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCSN1CCc2ccccc2C1)Nc1ccncc1
InChIInChI=1S/C22H28N6S/c23-18-26-22(27-21-9-13-24-14-10-21)25-12-5-1-2-6-16-29-28-15-11-19-7-3-4-8-20(19)17-28/h3-4,7-10,13-14H,1-2,5-6,11-12,15-17H2,(H2,24,25,26,27)
InChIKeyHAZCQFBFSLQIST-UHFFFAOYSA-N
XLogP4.19
TPSA76.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-cyano-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)hexyl]-3-pyridin-4-ylguanidine 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

2-[12-(benzylamino)dodecyl]-1-cyano-3-pyridin-4-ylguanidine
CID 57067764
10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid
CID 143831521
1-cyano-2-[6-(dibenzylamino)hexyl]-3-pyridin-4-ylguanidine
CID 54140988
1-cyano-2-[5-(3-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine
CID 46937634
N-[8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]octyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 89051917
1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine
CID 168813843
2-[6-[4-chloro-2-(difluoromethoxy)phenoxy]hexyl]-1-cyano-3-pyridin-4-ylguanidine
CID 53344765
1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine
CID 24858983
1-cyano-2-[6-[2-morpholin-4-ylethoxy(pyridin-3-ylmethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
CID 143831557
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921116
1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine
CID 91321134
1-cyano-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 56928257

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)hexyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)hexyl]-3-pyridin-4-ylguanidine (CID 143831494) is 1-cyano-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)hexyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)hexyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)hexyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\CCCCCCSN1CCc2ccccc2C1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)hexyl]-3-pyridin-4-ylguanidine?
The InChIKey is HAZCQFBFSLQIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6S/c23-18-26-22(27-21-9-13-24-14-10-21)25-12-5-1-2-6-16-29-28-15-11-19-7-3-4-8-20(19)17-28/h3-4,7-10,13-14H,1-2,5-6,11-12,15-17H2,(H2,24,25,26,27).
What are the key properties of 1-cyano-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)hexyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)hexyl]-3-pyridin-4-ylguanidine has a molecular weight of 408.58 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)hexyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 143831494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).