N-[1-(1-adamantyl)ethylcarbamothioyl]-2-(4-methylphenoxy)acetamide

C22H30N2O2S — CID 4080855

IUPACN-[1-(1-adamantyl)ethylcarbamothioyl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC(=S)NC(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H30N2O2S/c1-14-3-5-19(6-4-14)26-13-20(25)24-21(27)23-15(2)22-10-16-7-17(11-22)9-18(8-16)12-22/h3-6,15-18H,7-13H2,1-2H3,(H2,23,24,25,27)
InChIKeyAFKXAMOOLPWWQN-UHFFFAOYSA-N
MW386.56 g/mol
LogP3.97
Rot. Bonds5

About N-[1-(1-adamantyl)ethylcarbamothioyl]-2-(4-methylphenoxy)acetamide

N-[1-(1-adamantyl)ethylcarbamothioyl]-2-(4-methylphenoxy)acetamide (PubChem CID 4080855) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethylcarbamothioyl]-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethylcarbamothioyl]-2-(4-methylphenoxy)acetamide
PubChem CID4080855
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC NameN-[1-(1-adamantyl)ethylcarbamothioyl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC(=S)NC(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H30N2O2S/c1-14-3-5-19(6-4-14)26-13-20(25)24-21(27)23-15(2)22-10-16-7-17(11-22)9-18(8-16)12-22/h3-6,15-18H,7-13H2,1-2H3,(H2,23,24,25,27)
InChIKeyAFKXAMOOLPWWQN-UHFFFAOYSA-N
XLogP3.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 7929636
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 7922692
N-[1-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 4805369
4-[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethoxy]benzamide
CID 7931345
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 7695372
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7502158
N-[(1R)-1-(1-adamantyl)ethyl]-2-(2-methoxy-5-methylphenyl)acetamide
CID 9192602
N-[1-(1-adamantyl)ethyl]-4-(4-tert-butylphenoxy)butanamide
CID 4280324
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
N-[1-(1-adamantyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide
CID 5234660
N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide
CID 7311411
N-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide
CID 3648012

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethylcarbamothioyl]-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-[1-(1-adamantyl)ethylcarbamothioyl]-2-(4-methylphenoxy)acetamide (CID 4080855) is N-[1-(1-adamantyl)ethylcarbamothioyl]-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethylcarbamothioyl]-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-[1-(1-adamantyl)ethylcarbamothioyl]-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)NC(=S)NC(C)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[1-(1-adamantyl)ethylcarbamothioyl]-2-(4-methylphenoxy)acetamide?
The InChIKey is AFKXAMOOLPWWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-14-3-5-19(6-4-14)26-13-20(25)24-21(27)23-15(2)22-10-16-7-17(11-22)9-18(8-16)12-22/h3-6,15-18H,7-13H2,1-2H3,(H2,23,24,25,27).
What are the key properties of N-[1-(1-adamantyl)ethylcarbamothioyl]-2-(4-methylphenoxy)acetamide?
N-[1-(1-adamantyl)ethylcarbamothioyl]-2-(4-methylphenoxy)acetamide has a molecular weight of 386.56 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethylcarbamothioyl]-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 4080855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).