N-(2-cyanoethylsulfanyl)-2-formylbenzamide

C11H10N2O2S — CID 88943937

IUPACN-(2-cyanoethylsulfanyl)-2-formylbenzamide
SMILESN#CCCSNC(=O)c1ccccc1C=O
InChIInChI=1S/C11H10N2O2S/c12-6-3-7-16-13-11(15)10-5-2-1-4-9(10)8-14/h1-2,4-5,8H,3,7H2,(H,13,15)
InChIKeyVVGLSSNFEPDEKK-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.79
Rot. Bonds5

About N-(2-cyanoethylsulfanyl)-2-formylbenzamide

N-(2-cyanoethylsulfanyl)-2-formylbenzamide (PubChem CID 88943937) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is N-(2-cyanoethylsulfanyl)-2-formylbenzamide.

Molecular Properties

Compound NameN-(2-cyanoethylsulfanyl)-2-formylbenzamide
PubChem CID88943937
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC NameN-(2-cyanoethylsulfanyl)-2-formylbenzamide
SMILESN#CCCSNC(=O)c1ccccc1C=O
InChIInChI=1S/C11H10N2O2S/c12-6-3-7-16-13-11(15)10-5-2-1-4-9(10)8-14/h1-2,4-5,8H,3,7H2,(H,13,15)
InChIKeyVVGLSSNFEPDEKK-UHFFFAOYSA-N
XLogP1.79
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-cyanoethylsulfanyl)-2-formylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-cyanopent-1-en-3-yl)-2-formylbenzamide
CID 89362802
N-[2-(4-cyanophenyl)ethyl]-2-formylbenzamide
CID 160631823
N-(2-bromoethyl)-2-formylbenzamide
CID 18508334
2-formyl-N-[(2S)-1-hydroxypropan-2-yl]benzamide
CID 87984886
4-[3-(2-formylphenyl)-3-oxoprop-1-ynyl]benzonitrile
CID 156774981
(2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid
CID 11529227
2-[(2-formylbenzoyl)amino]ethanesulfonic acid
CID 173328045
2-formylbenzoyl iodide
CID 88830490
2-(2-cyanoethylsulfanylmethyl)benzoic acid
CID 18762382
N'-[[dimethylamino(methyl)amino]-methylamino]-2-formyl-N'-methylbenzohydrazide
CID 155241258
2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde
CID 166643291
N-(4-cyanobutyl)-2-methylsulfanylbenzamide
CID 78929278

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethylsulfanyl)-2-formylbenzamide?
The IUPAC name of N-(2-cyanoethylsulfanyl)-2-formylbenzamide (CID 88943937) is N-(2-cyanoethylsulfanyl)-2-formylbenzamide.
What is the SMILES notation for N-(2-cyanoethylsulfanyl)-2-formylbenzamide?
The canonical SMILES for N-(2-cyanoethylsulfanyl)-2-formylbenzamide is N#CCCSNC(=O)c1ccccc1C=O.
What is the InChIKey of N-(2-cyanoethylsulfanyl)-2-formylbenzamide?
The InChIKey is VVGLSSNFEPDEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c12-6-3-7-16-13-11(15)10-5-2-1-4-9(10)8-14/h1-2,4-5,8H,3,7H2,(H,13,15).
What are the key properties of N-(2-cyanoethylsulfanyl)-2-formylbenzamide?
N-(2-cyanoethylsulfanyl)-2-formylbenzamide has a molecular weight of 234.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethylsulfanyl)-2-formylbenzamide is sourced from PubChem (CID 88943937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).