N-[methyl-(6-methylnon-1-yn-3-ylidene)-oxo-λ6-sulfanyl]-5,6-dihydroquinolin-8-amine

C20H28N2OS — CID 91192667

IUPACN-[methyl-(6-methylnon-1-yn-3-ylidene)-oxo-λ6-sulfanyl]-5,6-dihydroquinolin-8-amine
SMILESC#CC(CCC(C)CCC)=S(C)(=O)NC1=CCCc2cccnc21
InChIInChI=1S/C20H28N2OS/c1-5-9-16(3)13-14-18(6-2)24(4,23)22-19-12-7-10-17-11-8-15-21-20(17)19/h2,8,11-12,15-16H,5,7,9-10,13-14H2,1,3-4H3,(H,22,23)
InChIKeyFMFZQMGNGGWWRX-UHFFFAOYSA-N
MW344.52 g/mol
LogP3.81
Rot. Bonds7

About N-[methyl-(6-methylnon-1-yn-3-ylidene)-oxo-λ6-sulfanyl]-5,6-dihydroquinolin-8-amine

N-[methyl-(6-methylnon-1-yn-3-ylidene)-oxo-λ6-sulfanyl]-5,6-dihydroquinolin-8-amine (PubChem CID 91192667) has the molecular formula C20H28N2OS and a molecular weight of 344.52 g/mol. Its IUPAC name is N-[methyl-(6-methylnon-1-yn-3-ylidene)-oxo-λ6-sulfanyl]-5,6-dihydroquinolin-8-amine.

Molecular Properties

Compound NameN-[methyl-(6-methylnon-1-yn-3-ylidene)-oxo-λ6-sulfanyl]-5,6-dihydroquinolin-8-amine
PubChem CID91192667
Molecular FormulaC20H28N2OS
Molecular Weight344.52 g/mol
Exact Mass344.19
IUPAC NameN-[methyl-(6-methylnon-1-yn-3-ylidene)-oxo-λ6-sulfanyl]-5,6-dihydroquinolin-8-amine
SMILESC#CC(CCC(C)CCC)=S(C)(=O)NC1=CCCc2cccnc21
InChIInChI=1S/C20H28N2OS/c1-5-9-16(3)13-14-18(6-2)24(4,23)22-19-12-7-10-17-11-8-15-21-20(17)19/h2,8,11-12,15-16H,5,7,9-10,13-14H2,1,3-4H3,(H,22,23)
InChIKeyFMFZQMGNGGWWRX-UHFFFAOYSA-N
XLogP3.81
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[methyl-(6-methylnon-1-yn-3-ylidene)-oxo-λ6-sulfanyl]-5,6-dihydroquinolin-8-amine?
The IUPAC name of N-[methyl-(6-methylnon-1-yn-3-ylidene)-oxo-λ6-sulfanyl]-5,6-dihydroquinolin-8-amine (CID 91192667) is N-[methyl-(6-methylnon-1-yn-3-ylidene)-oxo-λ6-sulfanyl]-5,6-dihydroquinolin-8-amine.
What is the SMILES notation for N-[methyl-(6-methylnon-1-yn-3-ylidene)-oxo-λ6-sulfanyl]-5,6-dihydroquinolin-8-amine?
The canonical SMILES for N-[methyl-(6-methylnon-1-yn-3-ylidene)-oxo-λ6-sulfanyl]-5,6-dihydroquinolin-8-amine is C#CC(CCC(C)CCC)=S(C)(=O)NC1=CCCc2cccnc21.
What is the InChIKey of N-[methyl-(6-methylnon-1-yn-3-ylidene)-oxo-λ6-sulfanyl]-5,6-dihydroquinolin-8-amine?
The InChIKey is FMFZQMGNGGWWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2OS/c1-5-9-16(3)13-14-18(6-2)24(4,23)22-19-12-7-10-17-11-8-15-21-20(17)19/h2,8,11-12,15-16H,5,7,9-10,13-14H2,1,3-4H3,(H,22,23).
What are the key properties of N-[methyl-(6-methylnon-1-yn-3-ylidene)-oxo-λ6-sulfanyl]-5,6-dihydroquinolin-8-amine?
N-[methyl-(6-methylnon-1-yn-3-ylidene)-oxo-λ6-sulfanyl]-5,6-dihydroquinolin-8-amine has a molecular weight of 344.52 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methyl-(6-methylnon-1-yn-3-ylidene)-oxo-λ6-sulfanyl]-5,6-dihydroquinolin-8-amine is sourced from PubChem (CID 91192667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).