2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide

C15H15N3O2S — CID 29283325

IUPAC2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide
SMILESNC(=S)c1ccc(OCC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C15H15N3O2S/c16-15(21)12-1-3-13(4-2-12)20-10-14(19)18-9-11-5-7-17-8-6-11/h1-8H,9-10H2,(H2,16,21)(H,18,19)
InChIKeyPMVKVDHMHQOEKX-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.41
Rot. Bonds6

About 2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide

2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 29283325) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide
PubChem CID29283325
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide
SMILESNC(=S)c1ccc(OCC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C15H15N3O2S/c16-15(21)12-1-3-13(4-2-12)20-10-14(19)18-9-11-5-7-17-8-6-11/h1-8H,9-10H2,(H2,16,21)(H,18,19)
InChIKeyPMVKVDHMHQOEKX-UHFFFAOYSA-N
XLogP1.41
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylphenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 957282
4-[2-(benzylamino)-2-oxoethoxy]benzamide
CID 7931534
N-[(4-carbamothioylphenyl)methyl]-2-methoxyacetamide
CID 62309444
methyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate
CID 24690991
2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-N-ethylacetamide
CID 43567092
2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
CID 106381452
methyl 4-[[[2-(4-carbamoylphenoxy)acetyl]amino]methyl]benzoate
CID 7931566
2-(3-ethoxyphenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 112977719
2-(1,3-benzodioxol-5-yloxy)-N-(pyridin-4-ylmethyl)acetamide
CID 3163479
2-[4-(2-methylpropylsulfamoyl)phenoxy]-N-(pyridin-4-ylmethyl)acetamide
CID 11837026
2-(4-methylphenoxy)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]acetamide
CID 121165464
2-iodo-N-(pyridin-4-ylmethyl)acetamide
CID 138478172

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide (CID 29283325) is 2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide is NC(=S)c1ccc(OCC(=O)NCc2ccncc2)cc1.
What is the InChIKey of 2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is PMVKVDHMHQOEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c16-15(21)12-1-3-13(4-2-12)20-10-14(19)18-9-11-5-7-17-8-6-11/h1-8H,9-10H2,(H2,16,21)(H,18,19).
What are the key properties of 2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide?
2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 301.37 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 29283325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).