S-[4-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

C23H23FN4O2S — CID 56529492

IUPACS-[4-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1
InChIInChI=1S/C23H23FN4O2S/c1-27(2)23(30)31-18-13-9-16(10-14-18)25-22(29)21-19-5-3-4-6-20(19)28(26-21)17-11-7-15(24)8-12-17/h7-14H,3-6H2,1-2H3,(H,25,29)
InChIKeyXHVHHYBQTMCCMQ-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.92
Rot. Bonds4

About S-[4-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56529492) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is S-[4-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56529492
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC NameS-[4-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1
InChIInChI=1S/C23H23FN4O2S/c1-27(2)23(30)31-18-13-9-16(10-14-18)25-22(29)21-19-5-3-4-6-20(19)28(26-21)17-11-7-15(24)8-12-17/h7-14H,3-6H2,1-2H3,(H,25,29)
InChIKeyXHVHHYBQTMCCMQ-UHFFFAOYSA-N
XLogP4.92
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55492659
N-[4-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 41191360
S-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56533315
1-(4-fluorophenyl)-N-[4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 17423592
1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16618890
1-(4-fluorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 60549335
1-(4-fluorophenyl)-N-[4-(propylcarbamoyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55893431
N-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16591333
N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 18224743
1-(4-fluorophenyl)-N-[3-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16618962
N-(3-fluorophenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25400778
N-(5-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26017080

Frequently Asked Questions

What is the IUPAC name of S-[4-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56529492) is S-[4-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1.
What is the InChIKey of S-[4-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is XHVHHYBQTMCCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-27(2)23(30)31-18-13-9-16(10-14-18)25-22(29)21-19-5-3-4-6-20(19)28(26-21)17-11-7-15(24)8-12-17/h7-14H,3-6H2,1-2H3,(H,25,29).
What are the key properties of S-[4-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 438.53 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56529492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).