N-[(3-acetylphenyl)carbamothioyl]-4-bromobenzamide

C16H13BrN2O2S — CID 1348860

IUPACN-[(3-acetylphenyl)carbamothioyl]-4-bromobenzamide
SMILESCC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H13BrN2O2S/c1-10(20)12-3-2-4-14(9-12)18-16(22)19-15(21)11-5-7-13(17)8-6-11/h2-9H,1H3,(H2,18,19,21,22)
InChIKeyMSIHBCSZLYZUMT-UHFFFAOYSA-N
MW377.26 g/mol
LogP3.78
Rot. Bonds3

About N-[(3-acetylphenyl)carbamothioyl]-4-bromobenzamide

N-[(3-acetylphenyl)carbamothioyl]-4-bromobenzamide (PubChem CID 1348860) has the molecular formula C16H13BrN2O2S and a molecular weight of 377.26 g/mol. Its IUPAC name is N-[(3-acetylphenyl)carbamothioyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[(3-acetylphenyl)carbamothioyl]-4-bromobenzamide
PubChem CID1348860
Molecular FormulaC16H13BrN2O2S
Molecular Weight377.26 g/mol
Exact Mass375.99
IUPAC NameN-[(3-acetylphenyl)carbamothioyl]-4-bromobenzamide
SMILESCC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H13BrN2O2S/c1-10(20)12-3-2-4-14(9-12)18-16(22)19-15(21)11-5-7-13(17)8-6-11/h2-9H,1H3,(H2,18,19,21,22)
InChIKeyMSIHBCSZLYZUMT-UHFFFAOYSA-N
XLogP3.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 53.78
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

N'-Phenyl-N-benzoylthiourea
CID 728148
N-(3-Acetylphenyl)-N'-phenylurea
CID 295256
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
N-[(3-acetylphenyl)carbamothioyl]-2-methylbenzamide
CID 801995
(7-Bromo-9-oxo-fluoren-2-yl)thiourea
CID 24797460
N-[(4-bromophenyl)carbamothioyl]benzamide
CID 761276
N-[(3-acetylphenyl)carbamothioyl]-4-methylbenzamide
CID 817328
N-[(3-acetylphenyl)carbamothioyl]butanamide
CID 823799
N-benzoyl-N'-(4-methylphenyl)dicarbonimidothioic diamide
CID 838684
N-(3-acetylphenyl)-2-[(4-bromobenzyl)thio]acetamide
CID 1248089
N-(3-acetylphenyl)-N'-isobutyrylthiourea
CID 1792463
N-[(3-acetylphenyl)carbamothioyl]-2-bromobenzamide
CID 1924791

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-4-bromobenzamide?
The IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-4-bromobenzamide (CID 1348860) is N-[(3-acetylphenyl)carbamothioyl]-4-bromobenzamide.
What is the SMILES notation for N-[(3-acetylphenyl)carbamothioyl]-4-bromobenzamide?
The canonical SMILES for N-[(3-acetylphenyl)carbamothioyl]-4-bromobenzamide is CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of N-[(3-acetylphenyl)carbamothioyl]-4-bromobenzamide?
The InChIKey is MSIHBCSZLYZUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2S/c1-10(20)12-3-2-4-14(9-12)18-16(22)19-15(21)11-5-7-13(17)8-6-11/h2-9H,1H3,(H2,18,19,21,22).
What are the key properties of N-[(3-acetylphenyl)carbamothioyl]-4-bromobenzamide?
N-[(3-acetylphenyl)carbamothioyl]-4-bromobenzamide has a molecular weight of 377.26 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetylphenyl)carbamothioyl]-4-bromobenzamide is sourced from PubChem (CID 1348860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).