2-[(1E)-buta-1,3-dienyl]-3,4,5,6-tetramethylbenzenethiol;N-methyl-6-(3-methylimidazol-4-yl)isoquinolin-3-amine

C28H32N4S — CID 153384560

IUPAC2-[(1E)-buta-1,3-dienyl]-3,4,5,6-tetramethylbenzenethiol;N-methyl-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
SMILESC=C/C=C/c1c(C)c(C)c(C)c(C)c1S.CNc1cc2cc(-c3cncn3C)ccc2cn1
InChIInChI=1S/C14H14N4.C14H18S/c1-15-14-6-12-5-10(3-4-11(12)7-17-14)13-8-16-9-18(13)2;1-6-7-8-13-11(4)9(2)10(3)12(5)14(13)15/h3-9H,1-2H3,(H,15,17);6-8,15H,1H2,2-5H3/b;8-7+
InChIKeyZWDQHFVDAUXJFM-ILHSMLOTSA-N
MW456.66 g/mol
LogP7.09
Rot. Bonds4

About 2-[(1E)-buta-1,3-dienyl]-3,4,5,6-tetramethylbenzenethiol;N-methyl-6-(3-methylimidazol-4-yl)isoquinolin-3-amine

2-[(1E)-buta-1,3-dienyl]-3,4,5,6-tetramethylbenzenethiol;N-methyl-6-(3-methylimidazol-4-yl)isoquinolin-3-amine (PubChem CID 153384560) has the molecular formula C28H32N4S and a molecular weight of 456.66 g/mol. Its IUPAC name is 2-[(1E)-buta-1,3-dienyl]-3,4,5,6-tetramethylbenzenethiol;N-methyl-6-(3-methylimidazol-4-yl)isoquinolin-3-amine.

Molecular Properties

Compound Name2-[(1E)-buta-1,3-dienyl]-3,4,5,6-tetramethylbenzenethiol;N-methyl-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
PubChem CID153384560
Molecular FormulaC28H32N4S
Molecular Weight456.66 g/mol
Exact Mass456.23
IUPAC Name2-[(1E)-buta-1,3-dienyl]-3,4,5,6-tetramethylbenzenethiol;N-methyl-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
SMILESC=C/C=C/c1c(C)c(C)c(C)c(C)c1S.CNc1cc2cc(-c3cncn3C)ccc2cn1
InChIInChI=1S/C14H14N4.C14H18S/c1-15-14-6-12-5-10(3-4-11(12)7-17-14)13-8-16-9-18(13)2;1-6-7-8-13-11(4)9(2)10(3)12(5)14(13)15/h3-9H,1-2H3,(H,15,17);6-8,15H,1H2,2-5H3/b;8-7+
InChIKeyZWDQHFVDAUXJFM-ILHSMLOTSA-N
XLogP7.09
TPSA42.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.66
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-buta-1,3-dienyl]-3,4,5,6-tetramethylbenzenethiol;N-methyl-6-(3-methylimidazol-4-yl)isoquinolin-3-amine?
The IUPAC name of 2-[(1E)-buta-1,3-dienyl]-3,4,5,6-tetramethylbenzenethiol;N-methyl-6-(3-methylimidazol-4-yl)isoquinolin-3-amine (CID 153384560) is 2-[(1E)-buta-1,3-dienyl]-3,4,5,6-tetramethylbenzenethiol;N-methyl-6-(3-methylimidazol-4-yl)isoquinolin-3-amine.
What is the SMILES notation for 2-[(1E)-buta-1,3-dienyl]-3,4,5,6-tetramethylbenzenethiol;N-methyl-6-(3-methylimidazol-4-yl)isoquinolin-3-amine?
The canonical SMILES for 2-[(1E)-buta-1,3-dienyl]-3,4,5,6-tetramethylbenzenethiol;N-methyl-6-(3-methylimidazol-4-yl)isoquinolin-3-amine is C=C/C=C/c1c(C)c(C)c(C)c(C)c1S.CNc1cc2cc(-c3cncn3C)ccc2cn1.
What is the InChIKey of 2-[(1E)-buta-1,3-dienyl]-3,4,5,6-tetramethylbenzenethiol;N-methyl-6-(3-methylimidazol-4-yl)isoquinolin-3-amine?
The InChIKey is ZWDQHFVDAUXJFM-ILHSMLOTSA-N. The full InChI is InChI=1S/C14H14N4.C14H18S/c1-15-14-6-12-5-10(3-4-11(12)7-17-14)13-8-16-9-18(13)2;1-6-7-8-13-11(4)9(2)10(3)12(5)14(13)15/h3-9H,1-2H3,(H,15,17);6-8,15H,1H2,2-5H3/b;8-7+.
What are the key properties of 2-[(1E)-buta-1,3-dienyl]-3,4,5,6-tetramethylbenzenethiol;N-methyl-6-(3-methylimidazol-4-yl)isoquinolin-3-amine?
2-[(1E)-buta-1,3-dienyl]-3,4,5,6-tetramethylbenzenethiol;N-methyl-6-(3-methylimidazol-4-yl)isoquinolin-3-amine has a molecular weight of 456.66 g/mol, XLogP of 7.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-buta-1,3-dienyl]-3,4,5,6-tetramethylbenzenethiol;N-methyl-6-(3-methylimidazol-4-yl)isoquinolin-3-amine is sourced from PubChem (CID 153384560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).