3-(3-chloroanilino)-5-methylthiolane-3-carboxamide

C12H15ClN2OS — CID 79950716

IUPAC3-(3-chloroanilino)-5-methylthiolane-3-carboxamide
SMILESCC1CC(Nc2cccc(Cl)c2)(C(N)=O)CS1
InChIInChI=1S/C12H15ClN2OS/c1-8-6-12(7-17-8,11(14)16)15-10-4-2-3-9(13)5-10/h2-5,8,15H,6-7H2,1H3,(H2,14,16)
InChIKeyJFLXXEITJOWQNG-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.50
Rot. Bonds3

About 3-(3-chloroanilino)-5-methylthiolane-3-carboxamide

3-(3-chloroanilino)-5-methylthiolane-3-carboxamide (PubChem CID 79950716) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is 3-(3-chloroanilino)-5-methylthiolane-3-carboxamide.

Molecular Properties

Compound Name3-(3-chloroanilino)-5-methylthiolane-3-carboxamide
PubChem CID79950716
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC Name3-(3-chloroanilino)-5-methylthiolane-3-carboxamide
SMILESCC1CC(Nc2cccc(Cl)c2)(C(N)=O)CS1
InChIInChI=1S/C12H15ClN2OS/c1-8-6-12(7-17-8,11(14)16)15-10-4-2-3-9(13)5-10/h2-5,8,15H,6-7H2,1H3,(H2,14,16)
InChIKeyJFLXXEITJOWQNG-UHFFFAOYSA-N
XLogP2.50
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(3-chloroanilino)-5-methylthiolane-3-carboxamide 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

3-(4-bromoanilino)-5-methylthiolane-3-carboxamide
CID 79949289
methyl 3-(4-chloroanilino)-5-methylthiolane-3-carboxylate
CID 79949297
3-(3-chloroanilino)piperidine-3-carboxamide
CID 79308455
3-methyl-1-(3-methylanilino)cyclobutane-1-carboxamide
CID 103563298
1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563444
ethyl 1-(3-chloroanilino)-3-methylcyclopentane-1-carboxylate
CID 64516653
3-(3-chloroanilino)-4,4-dimethylthiane-3-carboxamide
CID 79948144
3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 54891722
4-(3-chloroanilino)oxane-4-carboxylic acid
CID 60990859
methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate
CID 63524804
1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid
CID 65088679
3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid
CID 82719069

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroanilino)-5-methylthiolane-3-carboxamide?
The IUPAC name of 3-(3-chloroanilino)-5-methylthiolane-3-carboxamide (CID 79950716) is 3-(3-chloroanilino)-5-methylthiolane-3-carboxamide.
What is the SMILES notation for 3-(3-chloroanilino)-5-methylthiolane-3-carboxamide?
The canonical SMILES for 3-(3-chloroanilino)-5-methylthiolane-3-carboxamide is CC1CC(Nc2cccc(Cl)c2)(C(N)=O)CS1.
What is the InChIKey of 3-(3-chloroanilino)-5-methylthiolane-3-carboxamide?
The InChIKey is JFLXXEITJOWQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c1-8-6-12(7-17-8,11(14)16)15-10-4-2-3-9(13)5-10/h2-5,8,15H,6-7H2,1H3,(H2,14,16).
What are the key properties of 3-(3-chloroanilino)-5-methylthiolane-3-carboxamide?
3-(3-chloroanilino)-5-methylthiolane-3-carboxamide has a molecular weight of 270.78 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroanilino)-5-methylthiolane-3-carboxamide is sourced from PubChem (CID 79950716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).