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

C21H23N7OS — CID 146565947

IUPACN-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide
SMILESCCC(=S)Nc1ccc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc1
InChIInChI=1S/C21H23N7OS/c1-2-20(30)25-19-8-6-18(7-9-19)16-29-17-21(26-13-3-10-22-26,27-14-4-11-23-27)28-15-5-12-24-28/h3-15H,2,16-17H2,1H3,(H,25,30)
InChIKeyBJWQCXSCWWBPIB-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.35
Rot. Bonds9

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

N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide (PubChem CID 146565947) has the molecular formula C21H23N7OS and a molecular weight of 421.53 g/mol. Its IUPAC name is N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide.

Molecular Properties

Compound NameN-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide
PubChem CID146565947
Molecular FormulaC21H23N7OS
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC NameN-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide
SMILESCCC(=S)Nc1ccc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc1
InChIInChI=1S/C21H23N7OS/c1-2-20(30)25-19-8-6-18(7-9-19)16-29-17-21(26-13-3-10-22-26,27-14-4-11-23-27)28-15-5-12-24-28/h3-15H,2,16-17H2,1H3,(H,25,30)
InChIKeyBJWQCXSCWWBPIB-UHFFFAOYSA-N
XLogP3.35
TPSA74.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.35
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]propanethioamide?
The IUPAC name of N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide (CID 146565947) is N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide.
What is the SMILES notation for N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide?
The canonical SMILES for N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide is CCC(=S)Nc1ccc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc1.
What is the InChIKey of N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide?
The InChIKey is BJWQCXSCWWBPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7OS/c1-2-20(30)25-19-8-6-18(7-9-19)16-29-17-21(26-13-3-10-22-26,27-14-4-11-23-27)28-15-5-12-24-28/h3-15H,2,16-17H2,1H3,(H,25,30).
What are the key properties of N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide?
N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide has a molecular weight of 421.53 g/mol, XLogP of 3.35, 9 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]propanethioamide is sourced from PubChem (CID 146565947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).