3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide

C21H18BrN3O3S — CID 4502346

IUPAC3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)Cc2cccc3ccccc23)cc1Br
InChIInChI=1S/C21H18BrN3O3S/c1-28-18-10-9-15(11-17(18)22)20(27)23-21(29)25-24-19(26)12-14-7-4-6-13-5-2-3-8-16(13)14/h2-11H,12H2,1H3,(H,24,26)(H2,23,25,27,29)
InChIKeyHGEDAZFVRSAOLT-UHFFFAOYSA-N
MW472.36 g/mol
LogP3.49
Rot. Bonds4

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

3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide (PubChem CID 4502346) has the molecular formula C21H18BrN3O3S and a molecular weight of 472.36 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
PubChem CID4502346
Molecular FormulaC21H18BrN3O3S
Molecular Weight472.36 g/mol
Exact Mass471.03
IUPAC Name3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)Cc2cccc3ccccc23)cc1Br
InChIInChI=1S/C21H18BrN3O3S/c1-28-18-10-9-15(11-17(18)22)20(27)23-21(29)25-24-19(26)12-14-7-4-6-13-5-2-3-8-16(13)14/h2-11H,12H2,1H3,(H,24,26)(H2,23,25,27,29)
InChIKeyHGEDAZFVRSAOLT-UHFFFAOYSA-N
XLogP3.49
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 53.49
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

methyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178736
4-(2-methoxyethoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
CID 17353949
N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4501964
2-(2-bromo-4-methylphenoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]acetamide
CID 4504606
3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17357061
3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide
CID 17352513
N'-[2-(5-acetyl-2-methoxyphenyl)acetyl]-2-naphthalen-1-ylacetohydrazide
CID 41264139
4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
CID 4937739
3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4501966
N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]-4-pentoxybenzamide
CID 4936023
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4659718
(E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide
CID 6279686

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide (CID 4502346) is 3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)NNC(=O)Cc2cccc3ccccc23)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide?
The InChIKey is HGEDAZFVRSAOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3S/c1-28-18-10-9-15(11-17(18)22)20(27)23-21(29)25-24-19(26)12-14-7-4-6-13-5-2-3-8-16(13)14/h2-11H,12H2,1H3,(H,24,26)(H2,23,25,27,29).
What are the key properties of 3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide?
3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide has a molecular weight of 472.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4502346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).