N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide

C13H13FN2OS — CID 79788302

IUPACN-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2(C#N)CCSC2)c(F)c1
InChIInChI=1S/C13H13FN2OS/c1-9-2-3-10(11(14)6-9)12(17)16-13(7-15)4-5-18-8-13/h2-3,6H,4-5,8H2,1H3,(H,16,17)
InChIKeyGRJSDXGLBWBGNO-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.26
Rot. Bonds2

About N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide

N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide (PubChem CID 79788302) has the molecular formula C13H13FN2OS and a molecular weight of 264.32 g/mol. Its IUPAC name is N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
PubChem CID79788302
Molecular FormulaC13H13FN2OS
Molecular Weight264.32 g/mol
Exact Mass264.07
IUPAC NameN-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2(C#N)CCSC2)c(F)c1
InChIInChI=1S/C13H13FN2OS/c1-9-2-3-10(11(14)6-9)12(17)16-13(7-15)4-5-18-8-13/h2-3,6H,4-5,8H2,1H3,(H,16,17)
InChIKeyGRJSDXGLBWBGNO-UHFFFAOYSA-N
XLogP2.26
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide 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-(1-cyanocycloheptyl)-2-fluoro-5-methylbenzamide
CID 62514137
2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103764911
2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide
CID 54877568
3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide
CID 106547570
2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide
CID 103772029
2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
CID 111782022
3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid
CID 62514960
N-[(3R)-3-cyanothiolan-3-yl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 95263458
3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide
CID 96522685
N-(3-cyanothiolan-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide
CID 75446744
N-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide
CID 75389234
N-(3-cyanothiolan-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78899884

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide?
The IUPAC name of N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide (CID 79788302) is N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide.
What is the SMILES notation for N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide?
The canonical SMILES for N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NC2(C#N)CCSC2)c(F)c1.
What is the InChIKey of N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide?
The InChIKey is GRJSDXGLBWBGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS/c1-9-2-3-10(11(14)6-9)12(17)16-13(7-15)4-5-18-8-13/h2-3,6H,4-5,8H2,1H3,(H,16,17).
What are the key properties of N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide?
N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide has a molecular weight of 264.32 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 79788302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).