N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide

C16H14BrN3O2S — CID 5121140

IUPACN-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrN3O2S/c1-10(21)18-16(23)20-14-8-6-13(7-9-14)19-15(22)11-2-4-12(17)5-3-11/h2-9H,1H3,(H,19,22)(H2,18,20,21,23)
InChIKeyIXTHXOTVSJTCLI-UHFFFAOYSA-N
MW392.28 g/mol
LogP3.53
Rot. Bonds3

About N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide

N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide (PubChem CID 5121140) has the molecular formula C16H14BrN3O2S and a molecular weight of 392.28 g/mol. Its IUPAC name is N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide
PubChem CID5121140
Molecular FormulaC16H14BrN3O2S
Molecular Weight392.28 g/mol
Exact Mass391.00
IUPAC NameN-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrN3O2S/c1-10(21)18-16(23)20-14-8-6-13(7-9-14)19-15(22)11-2-4-12(17)5-3-11/h2-9H,1H3,(H,19,22)(H2,18,20,21,23)
InChIKeyIXTHXOTVSJTCLI-UHFFFAOYSA-N
XLogP3.53
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide
CID 3477981
N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 979162
methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate
CID 54791953
N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 54791811
N-(4-bromophenyl)-4-[(4-methoxybenzoyl)amino]benzamide
CID 2214535
4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 2385205
N-[4-(acetylcarbamothioylamino)phenyl]pyridine-3-carboxamide
CID 930177
4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide
CID 54791779
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
4-bromo-N-[4-(carbamoylamino)phenyl]benzamide
CID 33151789
N-[4-(acetylsulfamoyl)phenyl]-4-bromobenzamide
CID 4134405
4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
CID 28587900

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide?
The IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide (CID 5121140) is N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide.
What is the SMILES notation for N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide?
The canonical SMILES for N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide is CC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide?
The InChIKey is IXTHXOTVSJTCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2S/c1-10(21)18-16(23)20-14-8-6-13(7-9-14)19-15(22)11-2-4-12(17)5-3-11/h2-9H,1H3,(H,19,22)(H2,18,20,21,23).
What are the key properties of N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide?
N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide has a molecular weight of 392.28 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide is sourced from PubChem (CID 5121140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).