(Z)-N-methanethioyl-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-methylsulfanylprop-2-enamide

C19H21N3O2S2 — CID 143214890

IUPAC(Z)-N-methanethioyl-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-methylsulfanylprop-2-enamide
SMILESCS/C(=C\c1ccc(OCCN(C)c2ccccn2)cc1)C(=O)NC=S
InChIInChI=1S/C19H21N3O2S2/c1-22(18-5-3-4-10-20-18)11-12-24-16-8-6-15(7-9-16)13-17(26-2)19(23)21-14-25/h3-10,13-14H,11-12H2,1-2H3,(H,21,23,25)/b17-13-
InChIKeyLXZNSDQIKLYZRC-LGMDPLHJSA-N
MW387.53 g/mol
LogP3.37
Rot. Bonds9

About (Z)-N-methanethioyl-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-methylsulfanylprop-2-enamide

(Z)-N-methanethioyl-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-methylsulfanylprop-2-enamide (PubChem CID 143214890) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is (Z)-N-methanethioyl-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-methylsulfanylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-methanethioyl-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-methylsulfanylprop-2-enamide
PubChem CID143214890
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name(Z)-N-methanethioyl-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-methylsulfanylprop-2-enamide
SMILESCS/C(=C\c1ccc(OCCN(C)c2ccccn2)cc1)C(=O)NC=S
InChIInChI=1S/C19H21N3O2S2/c1-22(18-5-3-4-10-20-18)11-12-24-16-8-6-15(7-9-16)13-17(26-2)19(23)21-14-25/h3-10,13-14H,11-12H2,1-2H3,(H,21,23,25)/b17-13-
InChIKeyLXZNSDQIKLYZRC-LGMDPLHJSA-N
XLogP3.37
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-[pyridin-2-yl(trideuteriomethyl)amino]ethoxy]benzaldehyde
CID 46782305
N,N-dimethyl-4-[2-[methyl(pyridin-2-yl)amino]ethoxy]benzenesulfonamide
CID 75375799
S-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate
CID 89097684
methyl 2-methoxy-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoate
CID 18794800
3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid
CID 23362224
5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-ium-2,4-dione
CID 163606389
ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl-phenylmethoxycarbonylamino]acetate
CID 15942112
3-[2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-4-phenyl-1H-pyrrol-3-yl]prop-2-enoic acid
CID 70109686
ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate
CID 11315503
(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid
CID 70229851
N-methyl-N-[2-(methylaminooxy)ethyl]pyridin-2-amine
CID 89132306
(5Z)-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl](114C)methylidene]-1,3-thiazolidine-2,4-dione
CID 15186150

Frequently Asked Questions

What is the IUPAC name of (Z)-N-methanethioyl-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-methylsulfanylprop-2-enamide?
The IUPAC name of (Z)-N-methanethioyl-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-methylsulfanylprop-2-enamide (CID 143214890) is (Z)-N-methanethioyl-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-methylsulfanylprop-2-enamide.
What is the SMILES notation for (Z)-N-methanethioyl-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-methylsulfanylprop-2-enamide?
The canonical SMILES for (Z)-N-methanethioyl-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-methylsulfanylprop-2-enamide is CS/C(=C\c1ccc(OCCN(C)c2ccccn2)cc1)C(=O)NC=S.
What is the InChIKey of (Z)-N-methanethioyl-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-methylsulfanylprop-2-enamide?
The InChIKey is LXZNSDQIKLYZRC-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-22(18-5-3-4-10-20-18)11-12-24-16-8-6-15(7-9-16)13-17(26-2)19(23)21-14-25/h3-10,13-14H,11-12H2,1-2H3,(H,21,23,25)/b17-13-.
What are the key properties of (Z)-N-methanethioyl-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-methylsulfanylprop-2-enamide?
(Z)-N-methanethioyl-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-methylsulfanylprop-2-enamide has a molecular weight of 387.53 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-methanethioyl-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-methylsulfanylprop-2-enamide is sourced from PubChem (CID 143214890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).