2-(4-carbamothioylphenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide

C14H16N4O2S — CID 106217451

IUPAC2-(4-carbamothioylphenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
SMILESCC(NC(=O)COc1ccc(C(N)=S)cc1)c1cn[nH]c1
InChIInChI=1S/C14H16N4O2S/c1-9(11-6-16-17-7-11)18-13(19)8-20-12-4-2-10(3-5-12)14(15)21/h2-7,9H,8H2,1H3,(H2,15,21)(H,16,17)(H,18,19)
InChIKeyPCTGFOCKWICRIE-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.30
Rot. Bonds6

About 2-(4-carbamothioylphenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide

2-(4-carbamothioylphenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide (PubChem CID 106217451) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 2-(4-carbamothioylphenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-carbamothioylphenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
PubChem CID106217451
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name2-(4-carbamothioylphenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
SMILESCC(NC(=O)COc1ccc(C(N)=S)cc1)c1cn[nH]c1
InChIInChI=1S/C14H16N4O2S/c1-9(11-6-16-17-7-11)18-13(19)8-20-12-4-2-10(3-5-12)14(15)21/h2-7,9H,8H2,1H3,(H2,15,21)(H,16,17)(H,18,19)
InChIKeyPCTGFOCKWICRIE-UHFFFAOYSA-N
XLogP1.30
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 106208034
2-(4-cyanophenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 103856270
2-[2-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]ethoxy]benzamide
CID 106217638
4-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzamide
CID 51139810
2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-3-methylbutanamide
CID 106345607
2-(2,4-difluorophenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 103856075
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 2632446
2-[2-(aminomethyl)phenyl]-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 106212825
4-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethoxy]benzamide
CID 7931207
2-(4-acetylphenoxy)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 51295837
2-(4-carbamothioylphenyl)-N-(1-pyridin-4-ylethyl)acetamide
CID 63590706
2-(4-aminophenoxy)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 61026509

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioylphenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-(4-carbamothioylphenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide (CID 106217451) is 2-(4-carbamothioylphenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-carbamothioylphenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-carbamothioylphenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide is CC(NC(=O)COc1ccc(C(N)=S)cc1)c1cn[nH]c1.
What is the InChIKey of 2-(4-carbamothioylphenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide?
The InChIKey is PCTGFOCKWICRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-9(11-6-16-17-7-11)18-13(19)8-20-12-4-2-10(3-5-12)14(15)21/h2-7,9H,8H2,1H3,(H2,15,21)(H,16,17)(H,18,19).
What are the key properties of 2-(4-carbamothioylphenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide?
2-(4-carbamothioylphenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide has a molecular weight of 304.38 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioylphenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 106217451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).