N-(2-cyanophenyl)-1,1-dioxothiolane-3-carboxamide

C12H12N2O3S — CID 60674718

IUPACN-(2-cyanophenyl)-1,1-dioxothiolane-3-carboxamide
SMILESN#Cc1ccccc1NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H12N2O3S/c13-7-9-3-1-2-4-11(9)14-12(15)10-5-6-18(16,17)8-10/h1-4,10H,5-6,8H2,(H,14,15)
InChIKeyNBTJIVGODSYXGN-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.93
Rot. Bonds2

About N-(2-cyanophenyl)-1,1-dioxothiolane-3-carboxamide

N-(2-cyanophenyl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 60674718) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is N-(2-cyanophenyl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-1,1-dioxothiolane-3-carboxamide
PubChem CID60674718
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC NameN-(2-cyanophenyl)-1,1-dioxothiolane-3-carboxamide
SMILESN#Cc1ccccc1NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H12N2O3S/c13-7-9-3-1-2-4-11(9)14-12(15)10-5-6-18(16,17)8-10/h1-4,10H,5-6,8H2,(H,14,15)
InChIKeyNBTJIVGODSYXGN-UHFFFAOYSA-N
XLogP0.93
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(2-bromophenyl)-1,1-dioxothiolane-3-carboxamide
CID 94015109
4-N-(2-cyanophenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150350
N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519233
N-(2-cyanophenyl)-4-methylcyclohexane-1-carboxamide
CID 79005674
4-N-(2-chlorophenyl)-1-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide
CID 109150947
N-(2-cyanophenyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106737104
N-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 63184164
(3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 9069926
N-[2-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiolane-3-carboxamide
CID 64911937
methyl 4-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate
CID 110754248
N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]acetamide
CID 113152434
N-[4-(2-cyanoanilino)phenyl]cyclobutanecarboxamide
CID 112989877

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(2-cyanophenyl)-1,1-dioxothiolane-3-carboxamide (CID 60674718) is N-(2-cyanophenyl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(2-cyanophenyl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(2-cyanophenyl)-1,1-dioxothiolane-3-carboxamide is N#Cc1ccccc1NC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2-cyanophenyl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is NBTJIVGODSYXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c13-7-9-3-1-2-4-11(9)14-12(15)10-5-6-18(16,17)8-10/h1-4,10H,5-6,8H2,(H,14,15).
What are the key properties of N-(2-cyanophenyl)-1,1-dioxothiolane-3-carboxamide?
N-(2-cyanophenyl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 264.31 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 60674718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).