N-(1-adamantylcarbamothioyl)-2-nitrobenzamide

C18H21N3O3S — CID 4635342

IUPACN-(1-adamantylcarbamothioyl)-2-nitrobenzamide
SMILESO=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O3S/c22-16(14-3-1-2-4-15(14)21(23)24)19-17(25)20-18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H2,19,20,22,25)
InChIKeyGASTUGUEEYREIU-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.17
Rot. Bonds3

About N-(1-adamantylcarbamothioyl)-2-nitrobenzamide

N-(1-adamantylcarbamothioyl)-2-nitrobenzamide (PubChem CID 4635342) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-(1-adamantylcarbamothioyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-adamantylcarbamothioyl)-2-nitrobenzamide
PubChem CID4635342
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-(1-adamantylcarbamothioyl)-2-nitrobenzamide
SMILESO=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O3S/c22-16(14-3-1-2-4-15(14)21(23)24)19-17(25)20-18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H2,19,20,22,25)
InChIKeyGASTUGUEEYREIU-UHFFFAOYSA-N
XLogP3.17
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze N-(1-adamantylcarbamothioyl)-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
N-(1-adamantyl)-2-methyl-3-nitrobenzamide
CID 4003058
N-(1-adamantylcarbamothioyl)-4-methoxy-3-nitrobenzamide
CID 4634599
N-(1-adamantyl)-2-(2-nitrophenyl)acetamide
CID 27650254
N-[(2-bromophenyl)carbamothioyl]-2-nitrobenzamide
CID 2207930
N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide
CID 17161921
N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide
CID 17137444
2-nitro-N-(1-phenylethylcarbamothioyl)benzamide
CID 3494931
2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 924125
2-(1-adamantyl)-N'-(2-nitrobenzoyl)pyridine-4-carbohydrazide
CID 4731545
N-(heptylcarbamothioyl)-2-nitrobenzamide
CID 3498577
2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 883119

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylcarbamothioyl)-2-nitrobenzamide?
The IUPAC name of N-(1-adamantylcarbamothioyl)-2-nitrobenzamide (CID 4635342) is N-(1-adamantylcarbamothioyl)-2-nitrobenzamide.
What is the SMILES notation for N-(1-adamantylcarbamothioyl)-2-nitrobenzamide?
The canonical SMILES for N-(1-adamantylcarbamothioyl)-2-nitrobenzamide is O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(1-adamantylcarbamothioyl)-2-nitrobenzamide?
The InChIKey is GASTUGUEEYREIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-16(14-3-1-2-4-15(14)21(23)24)19-17(25)20-18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H2,19,20,22,25).
What are the key properties of N-(1-adamantylcarbamothioyl)-2-nitrobenzamide?
N-(1-adamantylcarbamothioyl)-2-nitrobenzamide has a molecular weight of 359.45 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylcarbamothioyl)-2-nitrobenzamide is sourced from PubChem (CID 4635342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).