N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide

C21H26N2O2S — CID 3517880

IUPACN-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide
SMILESCC(=O)c1ccc(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H26N2O2S/c1-13(24)17-2-4-18(5-3-17)22-20(26)23-19(25)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,14-16H,6-12H2,1H3,(H2,22,23,25,26)
InChIKeyUKNYFYSOJVQCKT-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.31
Rot. Bonds4

About N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide

N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide (PubChem CID 3517880) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide.

Molecular Properties

Compound NameN-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide
PubChem CID3517880
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC NameN-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide
SMILESCC(=O)c1ccc(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H26N2O2S/c1-13(24)17-2-4-18(5-3-17)22-20(26)23-19(25)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,14-16H,6-12H2,1H3,(H2,22,23,25,26)
InChIKeyUKNYFYSOJVQCKT-UHFFFAOYSA-N
XLogP4.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.31
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

2-(1-adamantyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]acetamide;hydrochloride
CID 2959958
2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide
CID 2945373
2-(1-adamantyl)-N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 3649534
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-(1-adamantyl)acetamide
CID 4203560
2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide
CID 3988749
2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
CID 3893873
N-(4-acetylphenyl)adamantane-1-carboxamide
CID 2836424
2-(1-adamantyl)-N-(4-aminophenyl)acetamide
CID 79987888
2-(1-adamantyl)-N-[(5-chloro-2-pyridinyl)carbamothioyl]acetamide
CID 3906947
2-(1-adamantyl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]acetamide
CID 2958999
N-[4-[[2-(1-adamantyl)acetyl]carbamothioylamino]-2-methylphenyl]furan-2-carboxamide
CID 3579640
(2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide
CID 8512129

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide?
The IUPAC name of N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide (CID 3517880) is N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide.
What is the SMILES notation for N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide?
The canonical SMILES for N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide is CC(=O)c1ccc(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide?
The InChIKey is UKNYFYSOJVQCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-13(24)17-2-4-18(5-3-17)22-20(26)23-19(25)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,14-16H,6-12H2,1H3,(H2,22,23,25,26).
What are the key properties of N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide?
N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide has a molecular weight of 370.52 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide is sourced from PubChem (CID 3517880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).