S-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate

C19H23N3O3S — CID 89097684

IUPACS-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate
SMILESCNC(=O)SC(C=O)Cc1ccc(OCCN(C)c2ccccn2)cc1
InChIInChI=1S/C19H23N3O3S/c1-20-19(24)26-17(14-23)13-15-6-8-16(9-7-15)25-12-11-22(2)18-5-3-4-10-21-18/h3-10,14,17H,11-13H2,1-2H3,(H,20,24)
InChIKeyFIEMFNFGNWXZSS-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.78
Rot. Bonds9

About S-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate

S-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate (PubChem CID 89097684) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is S-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate.

Molecular Properties

Compound NameS-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate
PubChem CID89097684
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC NameS-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate
SMILESCNC(=O)SC(C=O)Cc1ccc(OCCN(C)c2ccccn2)cc1
InChIInChI=1S/C19H23N3O3S/c1-20-19(24)26-17(14-23)13-15-6-8-16(9-7-15)25-12-11-22(2)18-5-3-4-10-21-18/h3-10,14,17H,11-13H2,1-2H3,(H,20,24)
InChIKeyFIEMFNFGNWXZSS-UHFFFAOYSA-N
XLogP2.78
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[1-(methylamino)ethenylsulfanyl]-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]propanal
CID 153333964
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
2-methoxy-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanenitrile
CID 18794786
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-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid
CID 70229850
N,N-dimethyl-4-[2-[methyl(pyridin-2-yl)amino]ethoxy]benzenesulfonamide
CID 75375799
(E)-but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 6537720
but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;propanedioic acid
CID 173120010
3-[2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-4-phenyl-1H-pyrrol-3-yl]prop-2-enoic acid
CID 70109686
(Z)-N-methanethioyl-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-methylsulfanylprop-2-enamide
CID 143214890

Frequently Asked Questions

What is the IUPAC name of S-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate?
The IUPAC name of S-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate (CID 89097684) is S-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate.
What is the SMILES notation for S-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate?
The canonical SMILES for S-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate is CNC(=O)SC(C=O)Cc1ccc(OCCN(C)c2ccccn2)cc1.
What is the InChIKey of S-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate?
The InChIKey is FIEMFNFGNWXZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-20-19(24)26-17(14-23)13-15-6-8-16(9-7-15)25-12-11-22(2)18-5-3-4-10-21-18/h3-10,14,17H,11-13H2,1-2H3,(H,20,24).
What are the key properties of S-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate?
S-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate has a molecular weight of 373.48 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate is sourced from PubChem (CID 89097684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).