2-(4-carbamothioylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)acetamide

C15H18N2O3S — CID 80714915

IUPAC2-(4-carbamothioylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)acetamide
SMILESNC(=S)c1ccc(OCC(=O)NC2CC3CCC2O3)cc1
InChIInChI=1S/C15H18N2O3S/c16-15(21)9-1-3-10(4-2-9)19-8-14(18)17-12-7-11-5-6-13(12)20-11/h1-4,11-13H,5-8H2,(H2,16,21)(H,17,18)
InChIKeyILDDOIYKMLZOPS-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.14
Rot. Bonds5

About 2-(4-carbamothioylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)acetamide

2-(4-carbamothioylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)acetamide (PubChem CID 80714915) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-(4-carbamothioylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-carbamothioylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)acetamide
PubChem CID80714915
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-(4-carbamothioylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)acetamide
SMILESNC(=S)c1ccc(OCC(=O)NC2CC3CCC2O3)cc1
InChIInChI=1S/C15H18N2O3S/c16-15(21)9-1-3-10(4-2-9)19-8-14(18)17-12-7-11-5-6-13(12)20-11/h1-4,11-13H,5-8H2,(H2,16,21)(H,17,18)
InChIKeyILDDOIYKMLZOPS-UHFFFAOYSA-N
XLogP1.14
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.14
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-carbamothioylphenoxy)-N-(6-oxopiperidin-3-yl)acetamide
CID 63661589
2-[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoethoxy]acetic acid
CID 80717636
3-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzenecarbothioamide
CID 80721159
2-(4-carbamothioylphenoxy)-N-(1-methylcyclopentyl)acetamide
CID 64688246
methyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate
CID 24690991
4-[2-oxo-2-(pyrrolidin-3-ylamino)ethoxy]benzamide
CID 119451956
2-(4-fluorophenoxy)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91791644
2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-N-ethylacetamide
CID 43567092
3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80716270
1-benzyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 103760232
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)acetamide
CID 18555875
2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-3-methylbutanamide
CID 106345607

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)acetamide?
The IUPAC name of 2-(4-carbamothioylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)acetamide (CID 80714915) is 2-(4-carbamothioylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)acetamide.
What is the SMILES notation for 2-(4-carbamothioylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)acetamide?
The canonical SMILES for 2-(4-carbamothioylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)acetamide is NC(=S)c1ccc(OCC(=O)NC2CC3CCC2O3)cc1.
What is the InChIKey of 2-(4-carbamothioylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)acetamide?
The InChIKey is ILDDOIYKMLZOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c16-15(21)9-1-3-10(4-2-9)19-8-14(18)17-12-7-11-5-6-13(12)20-11/h1-4,11-13H,5-8H2,(H2,16,21)(H,17,18).
What are the key properties of 2-(4-carbamothioylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)acetamide?
2-(4-carbamothioylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)acetamide has a molecular weight of 306.39 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)acetamide is sourced from PubChem (CID 80714915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).