3-(4-bromoanilino)-5-methylthiolane-3-carboxamide

C12H15BrN2OS — CID 79949289

IUPAC3-(4-bromoanilino)-5-methylthiolane-3-carboxamide
SMILESCC1CC(Nc2ccc(Br)cc2)(C(N)=O)CS1
InChIInChI=1S/C12H15BrN2OS/c1-8-6-12(7-17-8,11(14)16)15-10-4-2-9(13)3-5-10/h2-5,8,15H,6-7H2,1H3,(H2,14,16)
InChIKeyUCSNJNMZAJOMLP-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.61
Rot. Bonds3

About 3-(4-bromoanilino)-5-methylthiolane-3-carboxamide

3-(4-bromoanilino)-5-methylthiolane-3-carboxamide (PubChem CID 79949289) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is 3-(4-bromoanilino)-5-methylthiolane-3-carboxamide.

Molecular Properties

Compound Name3-(4-bromoanilino)-5-methylthiolane-3-carboxamide
PubChem CID79949289
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name3-(4-bromoanilino)-5-methylthiolane-3-carboxamide
SMILESCC1CC(Nc2ccc(Br)cc2)(C(N)=O)CS1
InChIInChI=1S/C12H15BrN2OS/c1-8-6-12(7-17-8,11(14)16)15-10-4-2-9(13)3-5-10/h2-5,8,15H,6-7H2,1H3,(H2,14,16)
InChIKeyUCSNJNMZAJOMLP-UHFFFAOYSA-N
XLogP2.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloroanilino)-5-methylthiolane-3-carboxamide
CID 79950716
methyl 3-(4-chloroanilino)-5-methylthiolane-3-carboxylate
CID 79949297
1-benzyl-3-(4-bromoanilino)-5-methylpyrrolidine-3-carboxamide
CID 112742893
1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid
CID 64752863
1-(4-fluoroanilino)-3-methylcyclobutane-1-carboxamide
CID 103563294
3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid
CID 79946793
3-methyl-1-(3-methylanilino)cyclobutane-1-carboxamide
CID 103563298
methyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate
CID 63524282
ethyl 3-(4-bromoanilino)thiolane-3-carboxylate
CID 54890590
1-(4-methoxyanilino)-3-methylcyclopentane-1-carboxamide
CID 64516643
3-methoxy-1-(4-methylanilino)cyclobutane-1-carboxamide
CID 106822432
1-(4-bromoanilino)-2-ethylcyclopentane-1-carboxamide
CID 113483535

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromoanilino)-5-methylthiolane-3-carboxamide?
The IUPAC name of 3-(4-bromoanilino)-5-methylthiolane-3-carboxamide (CID 79949289) is 3-(4-bromoanilino)-5-methylthiolane-3-carboxamide.
What is the SMILES notation for 3-(4-bromoanilino)-5-methylthiolane-3-carboxamide?
The canonical SMILES for 3-(4-bromoanilino)-5-methylthiolane-3-carboxamide is CC1CC(Nc2ccc(Br)cc2)(C(N)=O)CS1.
What is the InChIKey of 3-(4-bromoanilino)-5-methylthiolane-3-carboxamide?
The InChIKey is UCSNJNMZAJOMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-8-6-12(7-17-8,11(14)16)15-10-4-2-9(13)3-5-10/h2-5,8,15H,6-7H2,1H3,(H2,14,16).
What are the key properties of 3-(4-bromoanilino)-5-methylthiolane-3-carboxamide?
3-(4-bromoanilino)-5-methylthiolane-3-carboxamide has a molecular weight of 315.24 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromoanilino)-5-methylthiolane-3-carboxamide is sourced from PubChem (CID 79949289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).