1-N,4-N-bis[(4-fluorophenyl)sulfanyl]isoquinoline-1,4-diamine

C21H15F2N3S2 — CID 139570965

IUPAC1-N,4-N-bis[(4-fluorophenyl)sulfanyl]isoquinoline-1,4-diamine
SMILESFc1ccc(SNc2cnc(NSc3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C21H15F2N3S2/c22-14-5-9-16(10-6-14)27-25-20-13-24-21(19-4-2-1-3-18(19)20)26-28-17-11-7-15(23)8-12-17/h1-13,25H,(H,24,26)
InChIKeyCXVAQZKAJDLEGF-UHFFFAOYSA-N
MW411.50 g/mol
LogP6.75
Rot. Bonds6

About 1-N,4-N-bis[(4-fluorophenyl)sulfanyl]isoquinoline-1,4-diamine

1-N,4-N-bis[(4-fluorophenyl)sulfanyl]isoquinoline-1,4-diamine (PubChem CID 139570965) has the molecular formula C21H15F2N3S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-N,4-N-bis[(4-fluorophenyl)sulfanyl]isoquinoline-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis[(4-fluorophenyl)sulfanyl]isoquinoline-1,4-diamine
PubChem CID139570965
Molecular FormulaC21H15F2N3S2
Molecular Weight411.50 g/mol
Exact Mass411.07
IUPAC Name1-N,4-N-bis[(4-fluorophenyl)sulfanyl]isoquinoline-1,4-diamine
SMILESFc1ccc(SNc2cnc(NSc3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C21H15F2N3S2/c22-14-5-9-16(10-6-14)27-25-20-13-24-21(19-4-2-1-3-18(19)20)26-28-17-11-7-15(23)8-12-17/h1-13,25H,(H,24,26)
InChIKeyCXVAQZKAJDLEGF-UHFFFAOYSA-N
XLogP6.75
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-N,4-N-bis[(4-fluorophenyl)sulfanyl]isoquinoline-1,4-diamine 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

5-ethynyl-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine
CID 130329519
2-N-(2-fluorophenyl)-3-N-(4-methylphenyl)sulfanylquinoxaline-2,3-diamine
CID 123918736
N-(4-fluorophenyl)sulfanylindol-1-amine
CID 145058406
5-[4-(dimethylamino)quinolin-6-yl]-3-[(4-fluorophenyl)sulfanylamino]-1H-pyridin-2-one
CID 143915420
1-(4-fluorophenyl)sulfanylisoquinoline-4-carboxylic acid
CID 106767741
(1Z)-1-[amino-[(4-fluorophenyl)sulfanylamino]methylidene]-2-naphthalen-1-ylguanidine
CID 176978190
6-phenyl-N-phenylsulfanylpyridin-3-amine
CID 57041471
5-bromo-N-(4-methylphenyl)sulfanylquinolin-8-amine
CID 145018929
5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine
CID 130329601
3-[(4-fluorophenyl)sulfanylamino]-4-(furan-2-yl)benzaldehyde
CID 167245166
N-(4-aminophenyl)sulfanyl-2-methoxyaniline
CID 143924264
4-fluoro-N-(4-methylquinolin-3-yl)benzenesulfonamide
CID 122398578

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(4-fluorophenyl)sulfanyl]isoquinoline-1,4-diamine?
The IUPAC name of 1-N,4-N-bis[(4-fluorophenyl)sulfanyl]isoquinoline-1,4-diamine (CID 139570965) is 1-N,4-N-bis[(4-fluorophenyl)sulfanyl]isoquinoline-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis[(4-fluorophenyl)sulfanyl]isoquinoline-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis[(4-fluorophenyl)sulfanyl]isoquinoline-1,4-diamine is Fc1ccc(SNc2cnc(NSc3ccc(F)cc3)c3ccccc23)cc1.
What is the InChIKey of 1-N,4-N-bis[(4-fluorophenyl)sulfanyl]isoquinoline-1,4-diamine?
The InChIKey is CXVAQZKAJDLEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3S2/c22-14-5-9-16(10-6-14)27-25-20-13-24-21(19-4-2-1-3-18(19)20)26-28-17-11-7-15(23)8-12-17/h1-13,25H,(H,24,26).
What are the key properties of 1-N,4-N-bis[(4-fluorophenyl)sulfanyl]isoquinoline-1,4-diamine?
1-N,4-N-bis[(4-fluorophenyl)sulfanyl]isoquinoline-1,4-diamine has a molecular weight of 411.50 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(4-fluorophenyl)sulfanyl]isoquinoline-1,4-diamine is sourced from PubChem (CID 139570965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).