S-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate

C20H24N2O3S — CID 134221784

IUPACS-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate
SMILESCCc1ccc(CCOc2ccc(CC(C)SC(=O)NC=O)cc2)nc1
InChIInChI=1S/C20H24N2O3S/c1-3-16-4-7-18(21-13-16)10-11-25-19-8-5-17(6-9-19)12-15(2)26-20(24)22-14-23/h4-9,13-15H,3,10-12H2,1-2H3,(H,22,23,24)
InChIKeyFVIZJTNFSNDDCO-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.80
Rot. Bonds9

About S-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate

S-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate (PubChem CID 134221784) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is S-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate.

Molecular Properties

Compound NameS-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate
PubChem CID134221784
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameS-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate
SMILESCCc1ccc(CCOc2ccc(CC(C)SC(=O)NC=O)cc2)nc1
InChIInChI=1S/C20H24N2O3S/c1-3-16-4-7-18(21-13-16)10-11-25-19-8-5-17(6-9-19)12-15(2)26-20(24)22-14-23/h4-9,13-15H,3,10-12H2,1-2H3,(H,22,23,24)
InChIKeyFVIZJTNFSNDDCO-UHFFFAOYSA-N
XLogP3.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 58629732
4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde;oxalic acid
CID 87789776
(2R)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 67367096
1-[6-[2-[4-(3-formamido-2-methylsulfanyl-3-oxopropyl)phenoxy]ethyl]-3-pyridinyl]ethyl propanoate
CID 144721223
2-(5-ethyl-2-pyridinyl)ethanol;4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde
CID 158188022
2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid
CID 141245555
ethyl 2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoate
CID 53249782
2-amino-3-[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid
CID 142964377
2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid
CID 131698614
butyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate
CID 87611190
ethane;(Z)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-N-methyl-2-methylsulfanylprop-2-enamide;formaldehyde
CID 142844864
2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;hydroxy sulfite
CID 171030580

Frequently Asked Questions

What is the IUPAC name of S-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate?
The IUPAC name of S-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate (CID 134221784) is S-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate.
What is the SMILES notation for S-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate?
The canonical SMILES for S-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate is CCc1ccc(CCOc2ccc(CC(C)SC(=O)NC=O)cc2)nc1.
What is the InChIKey of S-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate?
The InChIKey is FVIZJTNFSNDDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-3-16-4-7-18(21-13-16)10-11-25-19-8-5-17(6-9-19)12-15(2)26-20(24)22-14-23/h4-9,13-15H,3,10-12H2,1-2H3,(H,22,23,24).
What are the key properties of S-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate?
S-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate has a molecular weight of 372.49 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate is sourced from PubChem (CID 134221784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).