[(1R)-2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium

C20H26F2N3S2+ — CID 8656423

IUPAC[(1R)-2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium
SMILESCCc1ccc([C@H](CNC(=S)Nc2ccc(SC(F)F)cc2)[NH+](C)C)cc1
InChIInChI=1S/C20H25F2N3S2/c1-4-14-5-7-15(8-6-14)18(25(2)3)13-23-20(26)24-16-9-11-17(12-10-16)27-19(21)22/h5-12,18-19H,4,13H2,1-3H3,(H2,23,24,26)/p+1/t18-/m0/s1
InChIKeyBAEQKFJEUOMXNE-SFHVURJKSA-O
MW410.58 g/mol
LogP3.74
Rot. Bonds8

About [(1R)-2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium

[(1R)-2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium (PubChem CID 8656423) has the molecular formula C20H26F2N3S2+ and a molecular weight of 410.58 g/mol. Its IUPAC name is [(1R)-2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium
PubChem CID8656423
Molecular FormulaC20H26F2N3S2+
Molecular Weight410.58 g/mol
Exact Mass410.15
IUPAC Name[(1R)-2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium
SMILESCCc1ccc([C@H](CNC(=S)Nc2ccc(SC(F)F)cc2)[NH+](C)C)cc1
InChIInChI=1S/C20H25F2N3S2/c1-4-14-5-7-15(8-6-14)18(25(2)3)13-23-20(26)24-16-9-11-17(12-10-16)27-19(21)22/h5-12,18-19H,4,13H2,1-3H3,(H2,23,24,26)/p+1/t18-/m0/s1
InChIKeyBAEQKFJEUOMXNE-SFHVURJKSA-O
XLogP3.74
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
CID 7853719
[(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656817
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea
CID 8624669
1-(4-ethylphenyl)-3-[(2R)-2-hydroxypropyl]thiourea
CID 8615053
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
CID 41093039
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657168
[(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656279
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
CID 8659697
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
CID 8742807
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea
CID 8656417
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 8771402
[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8727628

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium (CID 8656423) is [(1R)-2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium is CCc1ccc([C@H](CNC(=S)Nc2ccc(SC(F)F)cc2)[NH+](C)C)cc1.
What is the InChIKey of [(1R)-2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium?
The InChIKey is BAEQKFJEUOMXNE-SFHVURJKSA-O. The full InChI is InChI=1S/C20H25F2N3S2/c1-4-14-5-7-15(8-6-14)18(25(2)3)13-23-20(26)24-16-9-11-17(12-10-16)27-19(21)22/h5-12,18-19H,4,13H2,1-3H3,(H2,23,24,26)/p+1/t18-/m0/s1.
What are the key properties of [(1R)-2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium?
[(1R)-2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium has a molecular weight of 410.58 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 8656423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).