N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide

C18H15BrCl3N3O2S — CID 4511301

IUPACN-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide
SMILESCC(=O)c1ccc(NC(=S)NC(NC(=O)c2cccc(Br)c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H15BrCl3N3O2S/c1-10(26)11-5-7-14(8-6-11)23-17(28)25-16(18(20,21)22)24-15(27)12-3-2-4-13(19)9-12/h2-9,16H,1H3,(H,24,27)(H2,23,25,28)
InChIKeyULIZHGVUNKXOBR-UHFFFAOYSA-N
MW523.67 g/mol
LogP5.06
Rot. Bonds5

About N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide

N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide (PubChem CID 4511301) has the molecular formula C18H15BrCl3N3O2S and a molecular weight of 523.67 g/mol. Its IUPAC name is N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide
PubChem CID4511301
Molecular FormulaC18H15BrCl3N3O2S
Molecular Weight523.67 g/mol
Exact Mass520.91
IUPAC NameN-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide
SMILESCC(=O)c1ccc(NC(=S)NC(NC(=O)c2cccc(Br)c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H15BrCl3N3O2S/c1-10(26)11-5-7-14(8-6-11)23-17(28)25-16(18(20,21)22)24-15(27)12-3-2-4-13(19)9-12/h2-9,16H,1H3,(H,24,27)(H2,23,25,28)
InChIKeyULIZHGVUNKXOBR-UHFFFAOYSA-N
XLogP5.06
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide
CID 3728525
3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 4551667
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
CID 1101114
3-bromo-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 3731670
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chlorobenzamide
CID 2887228
N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide
CID 1336841
4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 1106829
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide
CID 2887322
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 4604378
N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98115555

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide?
The IUPAC name of N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide (CID 4511301) is N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide.
What is the SMILES notation for N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide?
The canonical SMILES for N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide is CC(=O)c1ccc(NC(=S)NC(NC(=O)c2cccc(Br)c2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide?
The InChIKey is ULIZHGVUNKXOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrCl3N3O2S/c1-10(26)11-5-7-14(8-6-11)23-17(28)25-16(18(20,21)22)24-15(27)12-3-2-4-13(19)9-12/h2-9,16H,1H3,(H,24,27)(H2,23,25,28).
What are the key properties of N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide?
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide has a molecular weight of 523.67 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide is sourced from PubChem (CID 4511301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).