6-[(E)-1-[(E)-1-chloroprop-1-enyl]sulfanylprop-1-enyl]-N-methylisoquinolin-3-amine

C16H17ClN2S — CID 145392518

IUPAC6-[(E)-1-[(E)-1-chloroprop-1-enyl]sulfanylprop-1-enyl]-N-methylisoquinolin-3-amine
SMILESC/C=C(/Cl)S/C(=C/C)c1ccc2cnc(NC)cc2c1
InChIInChI=1S/C16H17ClN2S/c1-4-14(20-15(17)5-2)11-6-7-12-10-19-16(18-3)9-13(12)8-11/h4-10H,1-3H3,(H,18,19)/b14-4+,15-5-
InChIKeyVVNVRERQHHDAOU-SLLPJLPKSA-N
MW304.85 g/mol
LogP5.47
Rot. Bonds4

About 6-[(E)-1-[(E)-1-chloroprop-1-enyl]sulfanylprop-1-enyl]-N-methylisoquinolin-3-amine

6-[(E)-1-[(E)-1-chloroprop-1-enyl]sulfanylprop-1-enyl]-N-methylisoquinolin-3-amine (PubChem CID 145392518) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is 6-[(E)-1-[(E)-1-chloroprop-1-enyl]sulfanylprop-1-enyl]-N-methylisoquinolin-3-amine.

Molecular Properties

Compound Name6-[(E)-1-[(E)-1-chloroprop-1-enyl]sulfanylprop-1-enyl]-N-methylisoquinolin-3-amine
PubChem CID145392518
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Name6-[(E)-1-[(E)-1-chloroprop-1-enyl]sulfanylprop-1-enyl]-N-methylisoquinolin-3-amine
SMILESC/C=C(/Cl)S/C(=C/C)c1ccc2cnc(NC)cc2c1
InChIInChI=1S/C16H17ClN2S/c1-4-14(20-15(17)5-2)11-6-7-12-10-19-16(18-3)9-13(12)8-11/h4-10H,1-3H3,(H,18,19)/b14-4+,15-5-
InChIKeyVVNVRERQHHDAOU-SLLPJLPKSA-N
XLogP5.47
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.85
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(Z)-1-(1-aminoethenylsulfanyl)prop-1-enyl]-N-methylisoquinolin-3-amine;1-ethenyl-4-fluorobenzene
CID 145392489
5-N-[6-[(Z)-1-[(Z)-1-aminopent-1-enyl]sulfanylprop-1-enyl]isoquinolin-3-yl]-2-N-methylpyridine-2,5-dicarboxamide
CID 166787141
N-methylisoquinolin-3-amine
CID 24976745
[(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
N-methyl-6-(5-methylfuran-2-yl)isoquinolin-3-amine
CID 142563003
N-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide
CID 166954977
N-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine
CID 142575126
6-(1-cyclopropylpyrazol-4-yl)-N-methylisoquinolin-3-amine
CID 145392399
3-chloro-N-methylisoquinolin-6-amine
CID 121228890
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
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine
CID 145392625

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-[(E)-1-chloroprop-1-enyl]sulfanylprop-1-enyl]-N-methylisoquinolin-3-amine?
The IUPAC name of 6-[(E)-1-[(E)-1-chloroprop-1-enyl]sulfanylprop-1-enyl]-N-methylisoquinolin-3-amine (CID 145392518) is 6-[(E)-1-[(E)-1-chloroprop-1-enyl]sulfanylprop-1-enyl]-N-methylisoquinolin-3-amine.
What is the SMILES notation for 6-[(E)-1-[(E)-1-chloroprop-1-enyl]sulfanylprop-1-enyl]-N-methylisoquinolin-3-amine?
The canonical SMILES for 6-[(E)-1-[(E)-1-chloroprop-1-enyl]sulfanylprop-1-enyl]-N-methylisoquinolin-3-amine is C/C=C(/Cl)S/C(=C/C)c1ccc2cnc(NC)cc2c1.
What is the InChIKey of 6-[(E)-1-[(E)-1-chloroprop-1-enyl]sulfanylprop-1-enyl]-N-methylisoquinolin-3-amine?
The InChIKey is VVNVRERQHHDAOU-SLLPJLPKSA-N. The full InChI is InChI=1S/C16H17ClN2S/c1-4-14(20-15(17)5-2)11-6-7-12-10-19-16(18-3)9-13(12)8-11/h4-10H,1-3H3,(H,18,19)/b14-4+,15-5-.
What are the key properties of 6-[(E)-1-[(E)-1-chloroprop-1-enyl]sulfanylprop-1-enyl]-N-methylisoquinolin-3-amine?
6-[(E)-1-[(E)-1-chloroprop-1-enyl]sulfanylprop-1-enyl]-N-methylisoquinolin-3-amine has a molecular weight of 304.85 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-1-[(E)-1-chloroprop-1-enyl]sulfanylprop-1-enyl]-N-methylisoquinolin-3-amine is sourced from PubChem (CID 145392518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).