N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethanethioamide

C20H21N7OS — CID 137384334

IUPACN-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethanethioamide
SMILESCC(=S)Nc1ccc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc1
InChIInChI=1S/C20H21N7OS/c1-17(29)24-19-7-5-18(6-8-19)15-28-16-20(25-12-2-9-21-25,26-13-3-10-22-26)27-14-4-11-23-27/h2-14H,15-16H2,1H3,(H,24,29)
InChIKeyVJJPSTWTGNWXPQ-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.96
Rot. Bonds8

About N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethanethioamide

N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethanethioamide (PubChem CID 137384334) has the molecular formula C20H21N7OS and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethanethioamide.

Molecular Properties

Compound NameN-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethanethioamide
PubChem CID137384334
Molecular FormulaC20H21N7OS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC NameN-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethanethioamide
SMILESCC(=S)Nc1ccc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc1
InChIInChI=1S/C20H21N7OS/c1-17(29)24-19-7-5-18(6-8-19)15-28-16-20(25-12-2-9-21-25,26-13-3-10-22-26)27-14-4-11-23-27/h2-14H,15-16H2,1H3,(H,24,29)
InChIKeyVJJPSTWTGNWXPQ-UHFFFAOYSA-N
XLogP2.96
TPSA74.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethanethioamide?
The IUPAC name of N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethanethioamide (CID 137384334) is N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethanethioamide.
What is the SMILES notation for N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethanethioamide?
The canonical SMILES for N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethanethioamide is CC(=S)Nc1ccc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc1.
What is the InChIKey of N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethanethioamide?
The InChIKey is VJJPSTWTGNWXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS/c1-17(29)24-19-7-5-18(6-8-19)15-28-16-20(25-12-2-9-21-25,26-13-3-10-22-26)27-14-4-11-23-27/h2-14H,15-16H2,1H3,(H,24,29).
What are the key properties of N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethanethioamide?
N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethanethioamide has a molecular weight of 407.50 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethanethioamide is sourced from PubChem (CID 137384334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).