2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide

C17H16BrN3O3S — CID 3291331

IUPAC2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2ccccc2C(N)=O)c(Br)c1
InChIInChI=1S/C17H16BrN3O3S/c1-10-6-7-14(12(18)8-10)24-9-15(22)21-17(25)20-13-5-3-2-4-11(13)16(19)23/h2-8H,9H2,1H3,(H2,19,23)(H2,20,21,22,25)
InChIKeyCWANWVXNZMXJQY-UHFFFAOYSA-N
MW422.30 g/mol
LogP2.75
Rot. Bonds5

About 2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide

2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide (PubChem CID 3291331) has the molecular formula C17H16BrN3O3S and a molecular weight of 422.30 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide
PubChem CID3291331
Molecular FormulaC17H16BrN3O3S
Molecular Weight422.30 g/mol
Exact Mass421.01
IUPAC Name2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2ccccc2C(N)=O)c(Br)c1
InChIInChI=1S/C17H16BrN3O3S/c1-10-6-7-14(12(18)8-10)24-9-15(22)21-17(25)20-13-5-3-2-4-11(13)16(19)23/h2-8H,9H2,1H3,(H2,19,23)(H2,20,21,22,25)
InChIKeyCWANWVXNZMXJQY-UHFFFAOYSA-N
XLogP2.75
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 3291332
2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 4503887
2-(2-bromo-4-methylphenoxy)-N-[(4-hydroxyphenyl)carbamothioyl]acetamide
CID 3288695
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide
CID 3288534
2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4504422
2-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide
CID 3313302
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 19167851
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 1188241
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356195
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
3-[3-(2-bromo-4-methylphenoxy)propanoylamino]-2-methylbenzamide
CID 86851764
methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 1344218

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide?
The IUPAC name of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide (CID 3291331) is 2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide?
The canonical SMILES for 2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide is Cc1ccc(OCC(=O)NC(=S)Nc2ccccc2C(N)=O)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide?
The InChIKey is CWANWVXNZMXJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3S/c1-10-6-7-14(12(18)8-10)24-9-15(22)21-17(25)20-13-5-3-2-4-11(13)16(19)23/h2-8H,9H2,1H3,(H2,19,23)(H2,20,21,22,25).
What are the key properties of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide?
2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide has a molecular weight of 422.30 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide is sourced from PubChem (CID 3291331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).