N-(2-amino-4,6-difluorophenyl)thiolane-3-carboxamide

C11H12F2N2OS — CID 81313992

IUPACN-(2-amino-4,6-difluorophenyl)thiolane-3-carboxamide
SMILESNc1cc(F)cc(F)c1NC(=O)C1CCSC1
InChIInChI=1S/C11H12F2N2OS/c12-7-3-8(13)10(9(14)4-7)15-11(16)6-1-2-17-5-6/h3-4,6H,1-2,5,14H2,(H,15,16)
InChIKeyBYCWTSMQLHAOOV-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.24
Rot. Bonds2

About N-(2-amino-4,6-difluorophenyl)thiolane-3-carboxamide

N-(2-amino-4,6-difluorophenyl)thiolane-3-carboxamide (PubChem CID 81313992) has the molecular formula C11H12F2N2OS and a molecular weight of 258.29 g/mol. Its IUPAC name is N-(2-amino-4,6-difluorophenyl)thiolane-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-4,6-difluorophenyl)thiolane-3-carboxamide
PubChem CID81313992
Molecular FormulaC11H12F2N2OS
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC NameN-(2-amino-4,6-difluorophenyl)thiolane-3-carboxamide
SMILESNc1cc(F)cc(F)c1NC(=O)C1CCSC1
InChIInChI=1S/C11H12F2N2OS/c12-7-3-8(13)10(9(14)4-7)15-11(16)6-1-2-17-5-6/h3-4,6H,1-2,5,14H2,(H,15,16)
InChIKeyBYCWTSMQLHAOOV-UHFFFAOYSA-N
XLogP2.24
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

thiolan-3-yl-(2,4,6-trifluorophenyl)methanone
CID 65098564
(3R)-N-(5-fluoro-3-pyridinyl)thiolane-3-carboxamide
CID 129349225
N-(5-amino-2-bromo-4-methylphenyl)thiolane-3-carboxamide
CID 113456207
(2-amino-5-fluorophenyl)-(thiolan-3-yl)methanone
CID 105483112
N-(2-amino-4,6-difluorophenyl)-3-cyclopentylpropanamide
CID 81314780
N-(4-bromo-3,5-dimethylphenyl)thiolane-3-carboxamide
CID 103582040
4-methyl-3-(thiolane-3-carbonylamino)thiophene-2-carboxylic acid
CID 114914741
N-(2-methyl-6-propan-2-ylphenyl)thiolane-3-carboxamide
CID 110858311
N-(2-amino-4,6-difluorophenyl)-5-chlorothiophene-2-carboxamide
CID 81315290
N-(5-methyl-1H-1,2,4-triazol-3-yl)thiolane-3-carboxamide
CID 80709247
1-(2-amino-4,6-difluorophenyl)-3-phenylurea
CID 81311026
N-(2-chloro-4,6-difluorophenyl)-2-methylpiperidine-4-carboxamide
CID 106740543

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4,6-difluorophenyl)thiolane-3-carboxamide?
The IUPAC name of N-(2-amino-4,6-difluorophenyl)thiolane-3-carboxamide (CID 81313992) is N-(2-amino-4,6-difluorophenyl)thiolane-3-carboxamide.
What is the SMILES notation for N-(2-amino-4,6-difluorophenyl)thiolane-3-carboxamide?
The canonical SMILES for N-(2-amino-4,6-difluorophenyl)thiolane-3-carboxamide is Nc1cc(F)cc(F)c1NC(=O)C1CCSC1.
What is the InChIKey of N-(2-amino-4,6-difluorophenyl)thiolane-3-carboxamide?
The InChIKey is BYCWTSMQLHAOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2OS/c12-7-3-8(13)10(9(14)4-7)15-11(16)6-1-2-17-5-6/h3-4,6H,1-2,5,14H2,(H,15,16).
What are the key properties of N-(2-amino-4,6-difluorophenyl)thiolane-3-carboxamide?
N-(2-amino-4,6-difluorophenyl)thiolane-3-carboxamide has a molecular weight of 258.29 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4,6-difluorophenyl)thiolane-3-carboxamide is sourced from PubChem (CID 81313992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).