6-[(Z)-1-(1-aminoethenylsulfanyl)prop-1-enyl]-N-methylisoquinolin-3-amine;1-ethenyl-4-fluorobenzene

C23H24FN3S — CID 145392489

IUPAC6-[(Z)-1-(1-aminoethenylsulfanyl)prop-1-enyl]-N-methylisoquinolin-3-amine;1-ethenyl-4-fluorobenzene
SMILESC=C(N)S/C(=C\C)c1ccc2cnc(NC)cc2c1.C=Cc1ccc(F)cc1
InChIInChI=1S/C15H17N3S.C8H7F/c1-4-14(19-10(2)16)11-5-6-12-9-18-15(17-3)8-13(12)7-11;1-2-7-3-5-8(9)6-4-7/h4-9H,2,16H2,1,3H3,(H,17,18);2-6H,1H2/b14-4-;
InChIKeyHAPRKXQXCKAATE-CYBPKNTASA-N
MW393.53 g/mol
LogP6.27
Rot. Bonds5

About 6-[(Z)-1-(1-aminoethenylsulfanyl)prop-1-enyl]-N-methylisoquinolin-3-amine;1-ethenyl-4-fluorobenzene

6-[(Z)-1-(1-aminoethenylsulfanyl)prop-1-enyl]-N-methylisoquinolin-3-amine;1-ethenyl-4-fluorobenzene (PubChem CID 145392489) has the molecular formula C23H24FN3S and a molecular weight of 393.53 g/mol. Its IUPAC name is 6-[(Z)-1-(1-aminoethenylsulfanyl)prop-1-enyl]-N-methylisoquinolin-3-amine;1-ethenyl-4-fluorobenzene.

Molecular Properties

Compound Name6-[(Z)-1-(1-aminoethenylsulfanyl)prop-1-enyl]-N-methylisoquinolin-3-amine;1-ethenyl-4-fluorobenzene
PubChem CID145392489
Molecular FormulaC23H24FN3S
Molecular Weight393.53 g/mol
Exact Mass393.17
IUPAC Name6-[(Z)-1-(1-aminoethenylsulfanyl)prop-1-enyl]-N-methylisoquinolin-3-amine;1-ethenyl-4-fluorobenzene
SMILESC=C(N)S/C(=C\C)c1ccc2cnc(NC)cc2c1.C=Cc1ccc(F)cc1
InChIInChI=1S/C15H17N3S.C8H7F/c1-4-14(19-10(2)16)11-5-6-12-9-18-15(17-3)8-13(12)7-11;1-2-7-3-5-8(9)6-4-7/h4-9H,2,16H2,1,3H3,(H,17,18);2-6H,1H2/b14-4-;
InChIKeyHAPRKXQXCKAATE-CYBPKNTASA-N
XLogP6.27
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(Z)-1-(1-aminoethenylsulfanyl)prop-1-enyl]-N-methylisoquinolin-3-amine;1-ethenyl-4-fluorobenzene with MolForge

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Related Compounds

6-[(E)-1-[(E)-1-chloroprop-1-enyl]sulfanylprop-1-enyl]-N-methylisoquinolin-3-amine
CID 145392518
[(E)-1-[7-fluoro-3-(methylamino)isoquinolin-6-yl]prop-1-enyl] N-methylethanimidothioate
CID 145392324
N-[1-(9-methyl-1,3,4,8-tetrahydropyrido[1,2-a]pyrazin-2-yl)ethenyl]-6-[(E)-1-prop-1-en-2-ylsulfanylprop-1-enyl]isoquinolin-3-amine
CID 142563105
5-N-[6-[(Z)-1-[(Z)-1-aminopent-1-enyl]sulfanylprop-1-enyl]isoquinolin-3-yl]-2-N-methylpyridine-2,5-dicarboxamide
CID 166787141
ethane;1-ethenyl-4-fluorobenzene
CID 143529924
N-methylisoquinolin-3-amine
CID 24976745
N-[1-(3,4-dimethylpiperazin-1-yl)ethenyl]-6-[(Z)-3-methyl-1-prop-1-en-2-ylsulfanylbut-1-enyl]isoquinolin-3-amine
CID 138580098
N-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide
CID 166954977
1-(4-ethenyl-2-pyridinyl)-4-methylpiperazine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 145392446
4-ethenyl-N-methylpyridin-2-amine
CID 74890315
1-cyclopropyl-4-(4-ethenyl-2-pyridinyl)piperazine;5-[3-(methylamino)isoquinolin-6-yl]-1,3-thiazol-2-amine
CID 145392375
[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate
CID 166786941

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-(1-aminoethenylsulfanyl)prop-1-enyl]-N-methylisoquinolin-3-amine;1-ethenyl-4-fluorobenzene?
The IUPAC name of 6-[(Z)-1-(1-aminoethenylsulfanyl)prop-1-enyl]-N-methylisoquinolin-3-amine;1-ethenyl-4-fluorobenzene (CID 145392489) is 6-[(Z)-1-(1-aminoethenylsulfanyl)prop-1-enyl]-N-methylisoquinolin-3-amine;1-ethenyl-4-fluorobenzene.
What is the SMILES notation for 6-[(Z)-1-(1-aminoethenylsulfanyl)prop-1-enyl]-N-methylisoquinolin-3-amine;1-ethenyl-4-fluorobenzene?
The canonical SMILES for 6-[(Z)-1-(1-aminoethenylsulfanyl)prop-1-enyl]-N-methylisoquinolin-3-amine;1-ethenyl-4-fluorobenzene is C=C(N)S/C(=C\C)c1ccc2cnc(NC)cc2c1.C=Cc1ccc(F)cc1.
What is the InChIKey of 6-[(Z)-1-(1-aminoethenylsulfanyl)prop-1-enyl]-N-methylisoquinolin-3-amine;1-ethenyl-4-fluorobenzene?
The InChIKey is HAPRKXQXCKAATE-CYBPKNTASA-N. The full InChI is InChI=1S/C15H17N3S.C8H7F/c1-4-14(19-10(2)16)11-5-6-12-9-18-15(17-3)8-13(12)7-11;1-2-7-3-5-8(9)6-4-7/h4-9H,2,16H2,1,3H3,(H,17,18);2-6H,1H2/b14-4-;.
What are the key properties of 6-[(Z)-1-(1-aminoethenylsulfanyl)prop-1-enyl]-N-methylisoquinolin-3-amine;1-ethenyl-4-fluorobenzene?
6-[(Z)-1-(1-aminoethenylsulfanyl)prop-1-enyl]-N-methylisoquinolin-3-amine;1-ethenyl-4-fluorobenzene has a molecular weight of 393.53 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-1-(1-aminoethenylsulfanyl)prop-1-enyl]-N-methylisoquinolin-3-amine;1-ethenyl-4-fluorobenzene is sourced from PubChem (CID 145392489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).