4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide

C20H15BrN2O2S — CID 2385205

IUPAC4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H15BrN2O2S/c21-15-8-6-14(7-9-15)19(24)23-20(26)22-16-10-12-18(13-11-16)25-17-4-2-1-3-5-17/h1-13H,(H2,22,23,24,26)
InChIKeyPRMHUMWWDAWBRC-UHFFFAOYSA-N
MW427.32 g/mol
LogP5.37
Rot. Bonds4

About 4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide

4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide (PubChem CID 2385205) has the molecular formula C20H15BrN2O2S and a molecular weight of 427.32 g/mol. Its IUPAC name is 4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
PubChem CID2385205
Molecular FormulaC20H15BrN2O2S
Molecular Weight427.32 g/mol
Exact Mass426.00
IUPAC Name4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H15BrN2O2S/c21-15-8-6-14(7-9-15)19(24)23-20(26)22-16-10-12-18(13-11-16)25-17-4-2-1-3-5-17/h1-13H,(H2,22,23,24,26)
InChIKeyPRMHUMWWDAWBRC-UHFFFAOYSA-N
XLogP5.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.32
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate
CID 54791953
N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide
CID 3477981
4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4935590
N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 54791811
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051916
N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide
CID 5121140
N-[(4-iodophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952972
4-bromo-N-[3-oxo-3-(4-phenoxyanilino)propyl]benzamide
CID 18230701
N-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide
CID 141092789
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 1209279
1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea
CID 9469078

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide (CID 2385205) is 4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide?
The InChIKey is PRMHUMWWDAWBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O2S/c21-15-8-6-14(7-9-15)19(24)23-20(26)22-16-10-12-18(13-11-16)25-17-4-2-1-3-5-17/h1-13H,(H2,22,23,24,26).
What are the key properties of 4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide?
4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide has a molecular weight of 427.32 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2385205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).