N-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide

C12H11FN2O3S — CID 63184164

IUPACN-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide
SMILESN#Cc1cc(NC(=O)C2CCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C12H11FN2O3S/c13-11-2-1-10(5-9(11)6-14)15-12(16)8-3-4-19(17,18)7-8/h1-2,5,8H,3-4,7H2,(H,15,16)
InChIKeyKTHKUVLZLFULLK-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.07
Rot. Bonds2

About N-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide

N-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 63184164) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide
PubChem CID63184164
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC NameN-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide
SMILESN#Cc1cc(NC(=O)C2CCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C12H11FN2O3S/c13-11-2-1-10(5-9(11)6-14)15-12(16)8-3-4-19(17,18)7-8/h1-2,5,8H,3-4,7H2,(H,15,16)
InChIKeyKTHKUVLZLFULLK-UHFFFAOYSA-N
XLogP1.07
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(3-fluoro-4-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 9081263
N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 126832675
3-amino-N-(3-cyano-4-fluorophenyl)cyclohexane-1-carboxamide
CID 63044726
N-(2-cyanophenyl)-1,1-dioxothiolane-3-carboxamide
CID 60674718
N-(3-cyano-4-fluorophenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 79208842
N-(3,4-dichlorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 17466033
N-(3-cyano-4-fluorophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103760902
(3R)-N-(2,5-difluorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 51534986
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile
CID 63923237
N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 64793559
N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide
CID 18089391
N-(3-cyano-4-fluorophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 55057825

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide (CID 63184164) is N-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide is N#Cc1cc(NC(=O)C2CCS(=O)(=O)C2)ccc1F.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is KTHKUVLZLFULLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c13-11-2-1-10(5-9(11)6-14)15-12(16)8-3-4-19(17,18)7-8/h1-2,5,8H,3-4,7H2,(H,15,16).
What are the key properties of N-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide?
N-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 282.30 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 63184164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).