2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide

C21H26N2O3S — CID 2945373

IUPAC2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H26N2O3S/c24-19(12-21-9-13-5-14(10-21)7-15(6-13)11-21)23-20(27)22-16-1-2-17-18(8-16)26-4-3-25-17/h1-2,8,13-15H,3-7,9-12H2,(H2,22,23,24,27)
InChIKeyFXLDIEFLCXGPEN-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.88
Rot. Bonds3

About 2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide

2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide (PubChem CID 2945373) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide
PubChem CID2945373
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H26N2O3S/c24-19(12-21-9-13-5-14(10-21)7-15(6-13)11-21)23-20(27)22-16-1-2-17-18(8-16)26-4-3-25-17/h1-2,8,13-15H,3-7,9-12H2,(H2,22,23,24,27)
InChIKeyFXLDIEFLCXGPEN-UHFFFAOYSA-N
XLogP3.88
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.88
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-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide
CID 35808688
N-(2,3-dihydro-1,4-benzodioxin-6-yl)adamantane-1-carboxamide
CID 2862065
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 7514352
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-(1-adamantyl)acetamide
CID 4203560
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide
CID 82122796
N-[4-[[2-(1-adamantyl)acetyl]carbamothioylamino]-2-methylphenyl]furan-2-carboxamide
CID 3579640
2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide
CID 3988749
2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
CID 3893873
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695424
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695427
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea
CID 17375583
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide?
The IUPAC name of 2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide (CID 2945373) is 2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide?
The InChIKey is FXLDIEFLCXGPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c24-19(12-21-9-13-5-14(10-21)7-15(6-13)11-21)23-20(27)22-16-1-2-17-18(8-16)26-4-3-25-17/h1-2,8,13-15H,3-7,9-12H2,(H2,22,23,24,27).
What are the key properties of 2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide?
2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide has a molecular weight of 386.52 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide is sourced from PubChem (CID 2945373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).