N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C27H21BrFN3OS2 — CID 19712850

IUPACN-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESO=C(Nc1ccc(Br)cc1F)C(Sc1ccc(NC(=S)Nc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C27H21BrFN3OS2/c28-19-11-16-24(23(29)17-19)32-26(33)25(18-7-3-1-4-8-18)35-22-14-12-21(13-15-22)31-27(34)30-20-9-5-2-6-10-20/h1-17,25H,(H,32,33)(H2,30,31,34)
InChIKeySPJKDQQRENHSLL-UHFFFAOYSA-N
MW566.52 g/mol
LogP7.87
Rot. Bonds7

About N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19712850) has the molecular formula C27H21BrFN3OS2 and a molecular weight of 566.52 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19712850
Molecular FormulaC27H21BrFN3OS2
Molecular Weight566.52 g/mol
Exact Mass565.03
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESO=C(Nc1ccc(Br)cc1F)C(Sc1ccc(NC(=S)Nc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C27H21BrFN3OS2/c28-19-11-16-24(23(29)17-19)32-26(33)25(18-7-3-1-4-8-18)35-22-14-12-21(13-15-22)31-27(34)30-20-9-5-2-6-10-20/h1-17,25H,(H,32,33)(H2,30,31,34)
InChIKeySPJKDQQRENHSLL-UHFFFAOYSA-N
XLogP7.87
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.52
LogP ≤ 57.87
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-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 21169743
8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786596
N-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712860
N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21170807
(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896915
N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712857
N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385111
N-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316544
N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21383851
N-(4-methoxyphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712887
1-(4-bromo-2-fluorophenyl)-3-phenylurea
CID 897521
(2R)-N-(3-bromophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2268280

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19712850) is N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is O=C(Nc1ccc(Br)cc1F)C(Sc1ccc(NC(=S)Nc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is SPJKDQQRENHSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrFN3OS2/c28-19-11-16-24(23(29)17-19)32-26(33)25(18-7-3-1-4-8-18)35-22-14-12-21(13-15-22)31-27(34)30-20-9-5-2-6-10-20/h1-17,25H,(H,32,33)(H2,30,31,34).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 566.52 g/mol, XLogP of 7.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19712850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).