N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide

C16H14BrN3O2S — CID 3477981

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

About N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide

N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide (PubChem CID 3477981) has the molecular formula C16H14BrN3O2S and a molecular weight of 392.28 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide
PubChem CID3477981
Molecular FormulaC16H14BrN3O2S
Molecular Weight392.28 g/mol
Exact Mass391.00
IUPAC NameN-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide
SMILESCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrN3O2S/c1-10(21)18-13-6-8-14(9-7-13)19-16(23)20-15(22)11-2-4-12(17)5-3-11/h2-9H,1H3,(H,18,21)(H2,19,20,22,23)
InChIKeyITRPCLGJKZMPPB-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-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide
CID 5121140
methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate
CID 54791953
N-[(4-acetamidophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177592
4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide
CID 54791779
N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 54791811
4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 2385205
4-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 54791443
4-acetamido-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
CID 6134709
4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 54791552
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
N-[(4-hydroxyphenyl)carbamothioyl]-4-methylbenzamide
CID 909226
N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 1016462

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide?
The IUPAC name of N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide (CID 3477981) is N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide.
What is the SMILES notation for N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide?
The canonical SMILES for N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide is CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide?
The InChIKey is ITRPCLGJKZMPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2S/c1-10(21)18-13-6-8-14(9-7-13)19-16(23)20-15(22)11-2-4-12(17)5-3-11/h2-9H,1H3,(H,18,21)(H2,19,20,22,23).
What are the key properties of N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide?
N-[(4-acetamidophenyl)carbamothioyl]-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-acetamidophenyl)carbamothioyl]-4-bromobenzamide is sourced from PubChem (CID 3477981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).