N-(4-carbamothioylphenyl)-2-(4-formylphenoxy)acetamide

C16H14N2O3S — CID 39159240

IUPACN-(4-carbamothioylphenyl)-2-(4-formylphenoxy)acetamide
SMILESNC(=S)c1ccc(NC(=O)COc2ccc(C=O)cc2)cc1
InChIInChI=1S/C16H14N2O3S/c17-16(22)12-3-5-13(6-4-12)18-15(20)10-21-14-7-1-11(9-19)2-8-14/h1-9H,10H2,(H2,17,22)(H,18,20)
InChIKeyHXXXUROULWYEIT-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.15
Rot. Bonds6

About N-(4-carbamothioylphenyl)-2-(4-formylphenoxy)acetamide

N-(4-carbamothioylphenyl)-2-(4-formylphenoxy)acetamide (PubChem CID 39159240) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-(4-carbamothioylphenyl)-2-(4-formylphenoxy)acetamide.

Molecular Properties

Compound NameN-(4-carbamothioylphenyl)-2-(4-formylphenoxy)acetamide
PubChem CID39159240
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC NameN-(4-carbamothioylphenyl)-2-(4-formylphenoxy)acetamide
SMILESNC(=S)c1ccc(NC(=O)COc2ccc(C=O)cc2)cc1
InChIInChI=1S/C16H14N2O3S/c17-16(22)12-3-5-13(6-4-12)18-15(20)10-21-14-7-1-11(9-19)2-8-14/h1-9H,10H2,(H2,17,22)(H,18,20)
InChIKeyHXXXUROULWYEIT-UHFFFAOYSA-N
XLogP2.15
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butylphenyl)-2-(4-formylphenoxy)acetamide
CID 23409214
2-(4-formylphenoxy)-N-pyrimidin-5-ylacetamide
CID 122446395
[2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate
CID 2417688
[2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504589
N-(3-chloro-4-fluorophenyl)-2-(4-formylphenoxy)acetamide
CID 2215496
N-[4-(carbamothioylamino)phenyl]-2-phenoxyacetamide
CID 169359471
2-(4-carbamothioylphenoxy)-N-(2-chlorophenyl)acetamide
CID 28547111
2-(4-acetamidophenoxy)-N-(4-acetamidophenyl)acetamide
CID 7203623
N-(3-chloro-4-methoxyphenyl)-2-(4-formylphenoxy)acetamide
CID 23409469
4-[[2-(4-fluorophenoxy)acetyl]amino]benzoate
CID 7372868
4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoate
CID 2219088
N-(4-bromophenyl)-2-(3-carbamothioylphenoxy)acetamide
CID 28512642

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioylphenyl)-2-(4-formylphenoxy)acetamide?
The IUPAC name of N-(4-carbamothioylphenyl)-2-(4-formylphenoxy)acetamide (CID 39159240) is N-(4-carbamothioylphenyl)-2-(4-formylphenoxy)acetamide.
What is the SMILES notation for N-(4-carbamothioylphenyl)-2-(4-formylphenoxy)acetamide?
The canonical SMILES for N-(4-carbamothioylphenyl)-2-(4-formylphenoxy)acetamide is NC(=S)c1ccc(NC(=O)COc2ccc(C=O)cc2)cc1.
What is the InChIKey of N-(4-carbamothioylphenyl)-2-(4-formylphenoxy)acetamide?
The InChIKey is HXXXUROULWYEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c17-16(22)12-3-5-13(6-4-12)18-15(20)10-21-14-7-1-11(9-19)2-8-14/h1-9H,10H2,(H2,17,22)(H,18,20).
What are the key properties of N-(4-carbamothioylphenyl)-2-(4-formylphenoxy)acetamide?
N-(4-carbamothioylphenyl)-2-(4-formylphenoxy)acetamide has a molecular weight of 314.37 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioylphenyl)-2-(4-formylphenoxy)acetamide is sourced from PubChem (CID 39159240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).