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

C20H16BrN3O3S — CID 5088026

IUPAC2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide
SMILESO=C(COc1cccc2ccccc12)NNC(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C20H16BrN3O3S/c21-16-10-4-3-9-15(16)19(26)22-20(28)24-23-18(25)12-27-17-11-5-7-13-6-1-2-8-14(13)17/h1-11H,12H2,(H,23,25)(H2,22,24,26,28)
InChIKeyVDPDLCSPXRFVRD-UHFFFAOYSA-N
MW458.34 g/mol
LogP3.32
Rot. Bonds4

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

2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide (PubChem CID 5088026) has the molecular formula C20H16BrN3O3S and a molecular weight of 458.34 g/mol. Its IUPAC name is 2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide
PubChem CID5088026
Molecular FormulaC20H16BrN3O3S
Molecular Weight458.34 g/mol
Exact Mass457.01
IUPAC Name2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide
SMILESO=C(COc1cccc2ccccc12)NNC(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C20H16BrN3O3S/c21-16-10-4-3-9-15(16)19(26)22-20(28)24-23-18(25)12-27-17-11-5-7-13-6-1-2-8-14(13)17/h1-11H,12H2,(H,23,25)(H2,22,24,26,28)
InChIKeyVDPDLCSPXRFVRD-UHFFFAOYSA-N
XLogP3.32
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.32
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

2-bromo-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3509710
N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513120
N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513307
3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide
CID 17352513
2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3381490
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513457
N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3474300
2-bromo-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 4577510
1-[(2-naphthalen-1-yloxyacetyl)amino]-3-propylthiourea
CID 40648338
N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4512986
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
CID 3528834
2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4980684

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide (CID 5088026) is 2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide is O=C(COc1cccc2ccccc12)NNC(=S)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide?
The InChIKey is VDPDLCSPXRFVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O3S/c21-16-10-4-3-9-15(16)19(26)22-20(28)24-23-18(25)12-27-17-11-5-7-13-6-1-2-8-14(13)17/h1-11H,12H2,(H,23,25)(H2,22,24,26,28).
What are the key properties of 2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide?
2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide has a molecular weight of 458.34 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 5088026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).