3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide

C16H12BrCl3FN3OS — CID 3728525

IUPAC3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1cccc(Br)c1
InChIInChI=1S/C16H12BrCl3FN3OS/c17-10-3-1-2-9(8-10)13(25)23-14(16(18,19)20)24-15(26)22-12-6-4-11(21)5-7-12/h1-8,14H,(H,23,25)(H2,22,24,26)
InChIKeyPSEPATTZRKXKEU-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.00
Rot. Bonds4

About 3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide

3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 3728525) has the molecular formula C16H12BrCl3FN3OS and a molecular weight of 499.62 g/mol. Its IUPAC name is 3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide
PubChem CID3728525
Molecular FormulaC16H12BrCl3FN3OS
Molecular Weight499.62 g/mol
Exact Mass496.89
IUPAC Name3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1cccc(Br)c1
InChIInChI=1S/C16H12BrCl3FN3OS/c17-10-3-1-2-9(8-10)13(25)23-14(16(18,19)20)24-15(26)22-12-6-4-11(21)5-7-12/h1-8,14H,(H,23,25)(H2,22,24,26)
InChIKeyPSEPATTZRKXKEU-UHFFFAOYSA-N
XLogP5.00
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide
CID 4511301
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-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 1106829
4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2898177
3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 4604378
4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 5056899
N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98115555
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498
3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2831444

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide (CID 3728525) is 3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide is O=C(NC(NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is PSEPATTZRKXKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrCl3FN3OS/c17-10-3-1-2-9(8-10)13(25)23-14(16(18,19)20)24-15(26)22-12-6-4-11(21)5-7-12/h1-8,14H,(H,23,25)(H2,22,24,26).
What are the key properties of 3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide?
3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 499.62 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 3728525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).