N-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide

C23H21BrFN3OS2 — CID 19316544

IUPACN-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
SMILESCc1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(Br)cc3F)c2)cc1
InChIInChI=1S/C23H21BrFN3OS2/c1-14-6-9-17(10-7-14)26-23(30)27-18-4-3-5-19(13-18)31-15(2)22(29)28-21-11-8-16(24)12-20(21)25/h3-13,15H,1-2H3,(H,28,29)(H2,26,27,30)
InChIKeyJFYFGRFHNFERLI-UHFFFAOYSA-N
MW518.48 g/mol
LogP6.82
Rot. Bonds6

About N-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide

N-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (PubChem CID 19316544) has the molecular formula C23H21BrFN3OS2 and a molecular weight of 518.48 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
PubChem CID19316544
Molecular FormulaC23H21BrFN3OS2
Molecular Weight518.48 g/mol
Exact Mass517.03
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
SMILESCc1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(Br)cc3F)c2)cc1
InChIInChI=1S/C23H21BrFN3OS2/c1-14-6-9-17(10-7-14)26-23(30)27-18-4-3-5-19(13-18)31-15(2)22(29)28-21-11-8-16(24)12-20(21)25/h3-13,15H,1-2H3,(H,28,29)(H2,26,27,30)
InChIKeyJFYFGRFHNFERLI-UHFFFAOYSA-N
XLogP6.82
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 56.82
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-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316564
N-(2,4-dichlorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316553
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 19316540
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316560
2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide
CID 18894169
N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316271
N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316550
1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489060
N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316590
2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19316593
N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712850
N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316592

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (CID 19316544) is N-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is Cc1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(Br)cc3F)c2)cc1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The InChIKey is JFYFGRFHNFERLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN3OS2/c1-14-6-9-17(10-7-14)26-23(30)27-18-4-3-5-19(13-18)31-15(2)22(29)28-21-11-8-16(24)12-20(21)25/h3-13,15H,1-2H3,(H,28,29)(H2,26,27,30).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
N-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide has a molecular weight of 518.48 g/mol, XLogP of 6.82, 6 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-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 19316544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).