N-(1-adamantylcarbamothioyl)-3-phenylmethoxybenzamide

C25H28N2O2S — CID 4631773

IUPACN-(1-adamantylcarbamothioyl)-3-phenylmethoxybenzamide
SMILESO=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C25H28N2O2S/c28-23(21-7-4-8-22(12-21)29-16-17-5-2-1-3-6-17)26-24(30)27-25-13-18-9-19(14-25)11-20(10-18)15-25/h1-8,12,18-20H,9-11,13-16H2,(H2,26,27,28,30)
InChIKeyBNKNMUMGDONNMN-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.84
Rot. Bonds5

About N-(1-adamantylcarbamothioyl)-3-phenylmethoxybenzamide

N-(1-adamantylcarbamothioyl)-3-phenylmethoxybenzamide (PubChem CID 4631773) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-(1-adamantylcarbamothioyl)-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-(1-adamantylcarbamothioyl)-3-phenylmethoxybenzamide
PubChem CID4631773
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC NameN-(1-adamantylcarbamothioyl)-3-phenylmethoxybenzamide
SMILESO=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C25H28N2O2S/c28-23(21-7-4-8-22(12-21)29-16-17-5-2-1-3-6-17)26-24(30)27-25-13-18-9-19(14-25)11-20(10-18)15-25/h1-8,12,18-20H,9-11,13-16H2,(H2,26,27,28,30)
InChIKeyBNKNMUMGDONNMN-UHFFFAOYSA-N
XLogP4.84
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.84
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-(2-adamantyl)-3-phenylmethoxybenzamide
CID 1314081
N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide
CID 22775965
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17316029
methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17134886
3-phenylmethoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779899
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 5201586
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17115492
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 1258743
N-(1-bicyclo[1.1.1]pentanyl)-4-bromo-3-phenylmethoxybenzamide
CID 166001387

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylcarbamothioyl)-3-phenylmethoxybenzamide?
The IUPAC name of N-(1-adamantylcarbamothioyl)-3-phenylmethoxybenzamide (CID 4631773) is N-(1-adamantylcarbamothioyl)-3-phenylmethoxybenzamide.
What is the SMILES notation for N-(1-adamantylcarbamothioyl)-3-phenylmethoxybenzamide?
The canonical SMILES for N-(1-adamantylcarbamothioyl)-3-phenylmethoxybenzamide is O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of N-(1-adamantylcarbamothioyl)-3-phenylmethoxybenzamide?
The InChIKey is BNKNMUMGDONNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c28-23(21-7-4-8-22(12-21)29-16-17-5-2-1-3-6-17)26-24(30)27-25-13-18-9-19(14-25)11-20(10-18)15-25/h1-8,12,18-20H,9-11,13-16H2,(H2,26,27,28,30).
What are the key properties of N-(1-adamantylcarbamothioyl)-3-phenylmethoxybenzamide?
N-(1-adamantylcarbamothioyl)-3-phenylmethoxybenzamide has a molecular weight of 420.58 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylcarbamothioyl)-3-phenylmethoxybenzamide is sourced from PubChem (CID 4631773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).