N-(2-carbamothioyl-3-fluorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C16H13FN2OS — CID 66394761

IUPACN-(2-carbamothioyl-3-fluorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESNC(=S)c1c(F)cccc1NC(=O)C1Cc2ccccc21
InChIInChI=1S/C16H13FN2OS/c17-12-6-3-7-13(14(12)15(18)21)19-16(20)11-8-9-4-1-2-5-10(9)11/h1-7,11H,8H2,(H2,18,21)(H,19,20)
InChIKeyPUEJARXYZGAJLZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.74
Rot. Bonds3

About N-(2-carbamothioyl-3-fluorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-(2-carbamothioyl-3-fluorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 66394761) has the molecular formula C16H13FN2OS and a molecular weight of 300.36 g/mol. Its IUPAC name is N-(2-carbamothioyl-3-fluorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(2-carbamothioyl-3-fluorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID66394761
Molecular FormulaC16H13FN2OS
Molecular Weight300.36 g/mol
Exact Mass300.07
IUPAC NameN-(2-carbamothioyl-3-fluorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESNC(=S)c1c(F)cccc1NC(=O)C1Cc2ccccc21
InChIInChI=1S/C16H13FN2OS/c17-12-6-3-7-13(14(12)15(18)21)19-16(20)11-8-9-4-1-2-5-10(9)11/h1-7,11H,8H2,(H2,18,21)(H,19,20)
InChIKeyPUEJARXYZGAJLZ-UHFFFAOYSA-N
XLogP2.74
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-carbamothioyl-3-fluorophenyl)cyclopropanecarboxamide
CID 43580877
N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394762
1-(2-carbamothioyl-3-fluorophenyl)-3-cyclobutylurea
CID 116658288
N-(2-amino-5-chlorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394332
N-(2-carbamothioyl-3-fluorophenyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 65156416
N-(2-carbamothioyl-3-fluorophenyl)-2-cyclopropylpropanamide
CID 83154703
N-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396706
1-(2-carbamothioyl-3-fluorophenyl)-3-(4-fluorophenyl)urea
CID 43581005
1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea
CID 43581015
N-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide
CID 114343600
2-(carbamothioylamino)-6-fluorobenzamide
CID 169356311
N-(2-fluorophenyl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80566014

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioyl-3-fluorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(2-carbamothioyl-3-fluorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 66394761) is N-(2-carbamothioyl-3-fluorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(2-carbamothioyl-3-fluorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(2-carbamothioyl-3-fluorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is NC(=S)c1c(F)cccc1NC(=O)C1Cc2ccccc21.
What is the InChIKey of N-(2-carbamothioyl-3-fluorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is PUEJARXYZGAJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2OS/c17-12-6-3-7-13(14(12)15(18)21)19-16(20)11-8-9-4-1-2-5-10(9)11/h1-7,11H,8H2,(H2,18,21)(H,19,20).
What are the key properties of N-(2-carbamothioyl-3-fluorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(2-carbamothioyl-3-fluorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioyl-3-fluorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 66394761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).