4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide

C24H25N3O3S — CID 4937739

IUPAC4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)NNC(=O)Cc2cccc3ccccc23)cc1
InChIInChI=1S/C24H25N3O3S/c1-16(2)15-30-20-12-10-18(11-13-20)23(29)25-24(31)27-26-22(28)14-19-8-5-7-17-6-3-4-9-21(17)19/h3-13,16H,14-15H2,1-2H3,(H,26,28)(H2,25,27,29,31)
InChIKeyOFOILEYXLOVTEG-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.75
Rot. Bonds6

About 4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide

4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide (PubChem CID 4937739) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
PubChem CID4937739
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)NNC(=O)Cc2cccc3ccccc23)cc1
InChIInChI=1S/C24H25N3O3S/c1-16(2)15-30-20-12-10-18(11-13-20)23(29)25-24(31)27-26-22(28)14-19-8-5-7-17-6-3-4-9-21(17)19/h3-13,16H,14-15H2,1-2H3,(H,26,28)(H2,25,27,29,31)
InChIKeyOFOILEYXLOVTEG-UHFFFAOYSA-N
XLogP3.75
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
CID 17353949
N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]-4-pentoxybenzamide
CID 4936023
methyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178736
4-(2-methylpropoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide
CID 4937674
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937627
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953228
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4930224
2-methyl-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]propanamide
CID 4930344
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide
CID 4930298
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17344044
3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
CID 4502346
3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4930269

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide?
The IUPAC name of 4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide (CID 4937739) is 4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide is CC(C)COc1ccc(C(=O)NC(=S)NNC(=O)Cc2cccc3ccccc23)cc1.
What is the InChIKey of 4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide?
The InChIKey is OFOILEYXLOVTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-16(2)15-30-20-12-10-18(11-13-20)23(29)25-24(31)27-26-22(28)14-19-8-5-7-17-6-3-4-9-21(17)19/h3-13,16H,14-15H2,1-2H3,(H,26,28)(H2,25,27,29,31).
What are the key properties of 4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide?
4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide has a molecular weight of 435.55 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4937739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).