3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide

C24H24BrN3O4S — CID 17352513

IUPAC3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)NNC(=O)COc2cccc3ccccc23)cc1Br
InChIInChI=1S/C24H24BrN3O4S/c1-15(2)13-31-21-11-10-17(12-19(21)25)23(30)26-24(33)28-27-22(29)14-32-20-9-5-7-16-6-3-4-8-18(16)20/h3-12,15H,13-14H2,1-2H3,(H,27,29)(H2,26,28,30,33)
InChIKeyWTVYNKWVTSRILN-UHFFFAOYSA-N
MW530.44 g/mol
LogP4.35
Rot. Bonds7

About 3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide

3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide (PubChem CID 17352513) has the molecular formula C24H24BrN3O4S and a molecular weight of 530.44 g/mol. Its IUPAC name is 3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide
PubChem CID17352513
Molecular FormulaC24H24BrN3O4S
Molecular Weight530.44 g/mol
Exact Mass529.07
IUPAC Name3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)NNC(=O)COc2cccc3ccccc23)cc1Br
InChIInChI=1S/C24H24BrN3O4S/c1-15(2)13-31-21-11-10-17(12-19(21)25)23(30)26-24(33)28-27-22(29)14-32-20-9-5-7-16-6-3-4-8-18(16)20/h3-12,15H,13-14H2,1-2H3,(H,27,29)(H2,26,28,30,33)
InChIKeyWTVYNKWVTSRILN-UHFFFAOYSA-N
XLogP4.35
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.44
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352502
3-bromo-N'-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-4-(2-methylpropoxy)benzohydrazide
CID 17351871
3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17357061
3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352455
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140789
2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide
CID 5088026
3-bromo-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356074
3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
CID 4502346
3-bromo-N'-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide
CID 17351938
3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073163
3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343172
N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140749

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide (CID 17352513) is 3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide is CC(C)COc1ccc(C(=O)NC(=S)NNC(=O)COc2cccc3ccccc23)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide?
The InChIKey is WTVYNKWVTSRILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O4S/c1-15(2)13-31-21-11-10-17(12-19(21)25)23(30)26-24(33)28-27-22(29)14-32-20-9-5-7-16-6-3-4-8-18(16)20/h3-12,15H,13-14H2,1-2H3,(H,27,29)(H2,26,28,30,33).
What are the key properties of 3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide?
3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide has a molecular weight of 530.44 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17352513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).