N-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]benzenecarbothioamide;4-methylbenzenesulfonic acid

C28H31FN2O3S2 — CID 19963655

IUPACN-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]benzenecarbothioamide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Fc1ccc(C2CC3CN(CCNC(=S)c4ccccc4)CC32)cc1
InChIInChI=1S/C21H23FN2S.C7H8O3S/c22-18-8-6-15(7-9-18)19-12-17-13-24(14-20(17)19)11-10-23-21(25)16-4-2-1-3-5-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,17,19-20H,10-14H2,(H,23,25);2-5H,1H3,(H,8,9,10)
InChIKeyZENVYHHKALGHQG-UHFFFAOYSA-N
MW526.70 g/mol
LogP5.07
Rot. Bonds6

About N-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]benzenecarbothioamide;4-methylbenzenesulfonic acid

N-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]benzenecarbothioamide;4-methylbenzenesulfonic acid (PubChem CID 19963655) has the molecular formula C28H31FN2O3S2 and a molecular weight of 526.70 g/mol. Its IUPAC name is N-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]benzenecarbothioamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]benzenecarbothioamide;4-methylbenzenesulfonic acid
PubChem CID19963655
Molecular FormulaC28H31FN2O3S2
Molecular Weight526.70 g/mol
Exact Mass526.18
IUPAC NameN-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]benzenecarbothioamide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Fc1ccc(C2CC3CN(CCNC(=S)c4ccccc4)CC32)cc1
InChIInChI=1S/C21H23FN2S.C7H8O3S/c22-18-8-6-15(7-9-18)19-12-17-13-24(14-20(17)19)11-10-23-21(25)16-4-2-1-3-5-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,17,19-20H,10-14H2,(H,23,25);2-5H,1H3,(H,8,9,10)
InChIKeyZENVYHHKALGHQG-UHFFFAOYSA-N
XLogP5.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-methyl-N-[2-(6-phenyl-3-azabicyclo[3.2.0]heptan-3-yl)ethyl]benzamide
CID 22405862
(1S,5R,6S)-3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane
CID 20692808
N-methyl-N-[2-(6-phenyl-3-azabicyclo[3.2.0]heptan-3-yl)ethyl]benzamide
CID 22405818
N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-4-phenylbenzamide
CID 29196125
2,6-difluoro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride
CID 18571824
N-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]benzamide
CID 10598845
1-[4-[(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;hydrochloride
CID 68584199
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 8688511
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 20933691
3,4-difluoro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 20933689
2-(1,3-dioxoisoindol-2-yl)-N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 29196348
benzene;4-methylbenzenesulfonic acid
CID 22637252

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]benzenecarbothioamide;4-methylbenzenesulfonic acid?
The IUPAC name of N-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]benzenecarbothioamide;4-methylbenzenesulfonic acid (CID 19963655) is N-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]benzenecarbothioamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]benzenecarbothioamide;4-methylbenzenesulfonic acid?
The canonical SMILES for N-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]benzenecarbothioamide;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.Fc1ccc(C2CC3CN(CCNC(=S)c4ccccc4)CC32)cc1.
What is the InChIKey of N-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]benzenecarbothioamide;4-methylbenzenesulfonic acid?
The InChIKey is ZENVYHHKALGHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2S.C7H8O3S/c22-18-8-6-15(7-9-18)19-12-17-13-24(14-20(17)19)11-10-23-21(25)16-4-2-1-3-5-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,17,19-20H,10-14H2,(H,23,25);2-5H,1H3,(H,8,9,10).
What are the key properties of N-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]benzenecarbothioamide;4-methylbenzenesulfonic acid?
N-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]benzenecarbothioamide;4-methylbenzenesulfonic acid has a molecular weight of 526.70 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]benzenecarbothioamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 19963655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).