[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate

C19H16FN3OS — CID 166786941

IUPAC[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate
SMILES[H]/N=C(\C)SCc1ccc2cnc(NC(=O)c3ccc(F)cc3)cc2c1
InChIInChI=1S/C19H16FN3OS/c1-12(21)25-11-13-2-3-15-10-22-18(9-16(15)8-13)23-19(24)14-4-6-17(20)7-5-14/h2-10,21H,11H2,1H3,(H,22,23,24)/b21-12+
InChIKeyRVSSYZMXFUNMJQ-CIAFOILYSA-N
MW353.42 g/mol
LogP4.86
Rot. Bonds4

About [3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate

[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate (PubChem CID 166786941) has the molecular formula C19H16FN3OS and a molecular weight of 353.42 g/mol. Its IUPAC name is [3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate.

Molecular Properties

Compound Name[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate
PubChem CID166786941
Molecular FormulaC19H16FN3OS
Molecular Weight353.42 g/mol
Exact Mass353.10
IUPAC Name[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate
SMILES[H]/N=C(\C)SCc1ccc2cnc(NC(=O)c3ccc(F)cc3)cc2c1
InChIInChI=1S/C19H16FN3OS/c1-12(21)25-11-13-2-3-15-10-22-18(9-16(15)8-13)23-19(24)14-4-6-17(20)7-5-14/h2-10,21H,11H2,1H3,(H,22,23,24)/b21-12+
InChIKeyRVSSYZMXFUNMJQ-CIAFOILYSA-N
XLogP4.86
TPSA65.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate 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

ethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate
CID 166787357
4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide
CID 138586265
4-fluoro-N-[6-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-4-yl]-2,7-naphthyridin-3-yl]benzamide
CID 138588716
1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
CID 142562777
N-(3-bromo-5-fluoro-2-pyridinyl)-4-(methylsulfanylmethyl)benzamide
CID 110495864
N-[5-(3-acetamidoanilino)-2-pyridinyl]-4-fluorobenzamide
CID 113035132
N-(5-chloro-2-pyridinyl)-2-[2-(4-ethanimidoylphenyl)ethyl]-5-fluorobenzamide;methane
CID 161034320
1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
CID 142563000
4-fluoro-N-[5-(propan-2-ylamino)-2-pyridinyl]benzamide
CID 113023565
4-fluoro-N-[2-[6-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazin-2-yl]-1,6-naphthyridin-7-yl]benzamide
CID 138589444
N-(6-methyl-2-pyridinyl)-4-(methylsulfanylmethyl)benzamide
CID 18107198
4-fluoro-N-[5-(3-methylanilino)-2-pyridinyl]benzamide
CID 113031425

Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate?
The IUPAC name of [3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate (CID 166786941) is [3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate.
What is the SMILES notation for [3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate?
The canonical SMILES for [3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate is [H]/N=C(\C)SCc1ccc2cnc(NC(=O)c3ccc(F)cc3)cc2c1.
What is the InChIKey of [3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate?
The InChIKey is RVSSYZMXFUNMJQ-CIAFOILYSA-N. The full InChI is InChI=1S/C19H16FN3OS/c1-12(21)25-11-13-2-3-15-10-22-18(9-16(15)8-13)23-19(24)14-4-6-17(20)7-5-14/h2-10,21H,11H2,1H3,(H,22,23,24)/b21-12+.
What are the key properties of [3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate?
[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate has a molecular weight of 353.42 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate is sourced from PubChem (CID 166786941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).