N-[1-(1-adamantyl)ethylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

C24H32N4O4S — CID 2977536

IUPACN-[1-(1-adamantyl)ethylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCC(NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32N4O4S/c1-15(24-12-16-8-17(13-24)10-18(9-16)14-24)25-23(33)26-22(29)19-2-3-20(21(11-19)28(30)31)27-4-6-32-7-5-27/h2-3,11,15-18H,4-10,12-14H2,1H3,(H2,25,26,29,33)
InChIKeyIBNGEGMDKRFYMS-UHFFFAOYSA-N
MW472.61 g/mol
LogP3.64
Rot. Bonds5

About N-[1-(1-adamantyl)ethylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[1-(1-adamantyl)ethylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 2977536) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID2977536
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC NameN-[1-(1-adamantyl)ethylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCC(NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32N4O4S/c1-15(24-12-16-8-17(13-24)10-18(9-16)14-24)25-23(33)26-22(29)19-2-3-20(21(11-19)28(30)31)27-4-6-32-7-5-27/h2-3,11,15-18H,4-10,12-14H2,1H3,(H2,25,26,29,33)
InChIKeyIBNGEGMDKRFYMS-UHFFFAOYSA-N
XLogP3.64
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 7319840
N-[1-(1-adamantyl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzamide
CID 3882700
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778841
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 17103497
N-[(3-acetylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22778793
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17336133
N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17317520
4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid
CID 28688208
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22776604
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219
N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17113794

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[1-(1-adamantyl)ethylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 2977536) is N-[1-(1-adamantyl)ethylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[1-(1-adamantyl)ethylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is CC(NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is IBNGEGMDKRFYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-15(24-12-16-8-17(13-24)10-18(9-16)14-24)25-23(33)26-22(29)19-2-3-20(21(11-19)28(30)31)27-4-6-32-7-5-27/h2-3,11,15-18H,4-10,12-14H2,1H3,(H2,25,26,29,33).
What are the key properties of N-[1-(1-adamantyl)ethylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[1-(1-adamantyl)ethylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 472.61 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 2977536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).