methyl N-(3-hydroxypropyl)-2-(1-methylquinolin-2-ylidene)ethanimidothioate

C16H20N2OS — CID 154734832

IUPACmethyl N-(3-hydroxypropyl)-2-(1-methylquinolin-2-ylidene)ethanimidothioate
SMILESCS/C(C=C1C=Cc2ccccc2N1C)=N\CCCO
InChIInChI=1S/C16H20N2OS/c1-18-14(12-16(20-2)17-10-5-11-19)9-8-13-6-3-4-7-15(13)18/h3-4,6-9,12,19H,5,10-11H2,1-2H3/b14-12?,17-16-
InChIKeyYBIXHWVOFVVNLN-AOQLEIMZSA-N
MW288.42 g/mol
LogP3.18
Rot. Bonds4

About methyl N-(3-hydroxypropyl)-2-(1-methylquinolin-2-ylidene)ethanimidothioate

methyl N-(3-hydroxypropyl)-2-(1-methylquinolin-2-ylidene)ethanimidothioate (PubChem CID 154734832) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is methyl N-(3-hydroxypropyl)-2-(1-methylquinolin-2-ylidene)ethanimidothioate.

Molecular Properties

Compound Namemethyl N-(3-hydroxypropyl)-2-(1-methylquinolin-2-ylidene)ethanimidothioate
PubChem CID154734832
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Namemethyl N-(3-hydroxypropyl)-2-(1-methylquinolin-2-ylidene)ethanimidothioate
SMILESCS/C(C=C1C=Cc2ccccc2N1C)=N\CCCO
InChIInChI=1S/C16H20N2OS/c1-18-14(12-16(20-2)17-10-5-11-19)9-8-13-6-3-4-7-15(13)18/h3-4,6-9,12,19H,5,10-11H2,1-2H3/b14-12?,17-16-
InChIKeyYBIXHWVOFVVNLN-AOQLEIMZSA-N
XLogP3.18
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-(3-hydroxypropyl)-2-(1-methylquinolin-2-ylidene)ethanimidothioate 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

(2Z)-1-methyl-2-(2-methylprop-2-enylidene)quinoline
CID 144960539
2-(1-methylquinolin-2-ylidene)acetaldehyde
CID 4702150
4-benzo[b][1]benzazepin-11-ylbutan-1-ol
CID 10869189
(2E)-1-(4-methoxyphenyl)-2-(1-methylquinolin-2-ylidene)ethanone
CID 23279599
2-[2-(1-methylquinolin-2-ylidene)ethylidene]propanedioic acid
CID 159863525
(2E)-2-[(Z)-4-(2,5-dimethylphenyl)-2-methylidenebut-3-enylidene]-1-methylquinoline
CID 134413065
2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol
CID 164791426
N,N-dimethyl-4-[(1R)-2-(1-methylquinolin-2-ylidene)-1-phenylethyl]aniline
CID 7053751
2-[(1-methylquinolin-2-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuta-1,3-diene-1,3-diol
CID 89242253
(2E)-1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-ynylidene]quinoline perchlorate
CID 88804086
3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 101353829
(2Z)-2-[(2Z)-2-indol-3-ylideneethylidene]-1-methylquinoline;hydroiodide
CID 171377083

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-hydroxypropyl)-2-(1-methylquinolin-2-ylidene)ethanimidothioate?
The IUPAC name of methyl N-(3-hydroxypropyl)-2-(1-methylquinolin-2-ylidene)ethanimidothioate (CID 154734832) is methyl N-(3-hydroxypropyl)-2-(1-methylquinolin-2-ylidene)ethanimidothioate.
What is the SMILES notation for methyl N-(3-hydroxypropyl)-2-(1-methylquinolin-2-ylidene)ethanimidothioate?
The canonical SMILES for methyl N-(3-hydroxypropyl)-2-(1-methylquinolin-2-ylidene)ethanimidothioate is CS/C(C=C1C=Cc2ccccc2N1C)=N\CCCO.
What is the InChIKey of methyl N-(3-hydroxypropyl)-2-(1-methylquinolin-2-ylidene)ethanimidothioate?
The InChIKey is YBIXHWVOFVVNLN-AOQLEIMZSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-18-14(12-16(20-2)17-10-5-11-19)9-8-13-6-3-4-7-15(13)18/h3-4,6-9,12,19H,5,10-11H2,1-2H3/b14-12?,17-16-.
What are the key properties of methyl N-(3-hydroxypropyl)-2-(1-methylquinolin-2-ylidene)ethanimidothioate?
methyl N-(3-hydroxypropyl)-2-(1-methylquinolin-2-ylidene)ethanimidothioate has a molecular weight of 288.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-hydroxypropyl)-2-(1-methylquinolin-2-ylidene)ethanimidothioate is sourced from PubChem (CID 154734832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).