N-(5-amino-2-bromo-4-methylphenyl)thiolane-3-carboxamide

C12H15BrN2OS — CID 113456207

IUPACN-(5-amino-2-bromo-4-methylphenyl)thiolane-3-carboxamide
SMILESCc1cc(Br)c(NC(=O)C2CCSC2)cc1N
InChIInChI=1S/C12H15BrN2OS/c1-7-4-9(13)11(5-10(7)14)15-12(16)8-2-3-17-6-8/h4-5,8H,2-3,6,14H2,1H3,(H,15,16)
InChIKeyAJMLSPAVVYBOEC-UHFFFAOYSA-N
MW315.24 g/mol
LogP3.03
Rot. Bonds2

About N-(5-amino-2-bromo-4-methylphenyl)thiolane-3-carboxamide

N-(5-amino-2-bromo-4-methylphenyl)thiolane-3-carboxamide (PubChem CID 113456207) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is N-(5-amino-2-bromo-4-methylphenyl)thiolane-3-carboxamide.

Molecular Properties

Compound NameN-(5-amino-2-bromo-4-methylphenyl)thiolane-3-carboxamide
PubChem CID113456207
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC NameN-(5-amino-2-bromo-4-methylphenyl)thiolane-3-carboxamide
SMILESCc1cc(Br)c(NC(=O)C2CCSC2)cc1N
InChIInChI=1S/C12H15BrN2OS/c1-7-4-9(13)11(5-10(7)14)15-12(16)8-2-3-17-6-8/h4-5,8H,2-3,6,14H2,1H3,(H,15,16)
InChIKeyAJMLSPAVVYBOEC-UHFFFAOYSA-N
XLogP3.03
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-3,5-dimethylphenyl)thiolane-3-carboxamide
CID 103582040
N-(3-hydroxy-2-methylphenyl)thiolane-3-carboxamide
CID 64795102
1-(5-amino-2-bromo-4-methylphenyl)-3-cyclohexylurea
CID 104814743
N-(4-bromo-3-chlorophenyl)thiolane-3-carboxamide
CID 103824576
N-(2-amino-4,6-difluorophenyl)thiolane-3-carboxamide
CID 81313992
4-methyl-3-(thiolane-3-carbonylamino)thiophene-2-carboxylic acid
CID 114914741
N-(5-amino-2-bromo-4-methylphenyl)-2,5-dibromothiophene-3-carboxamide
CID 107959542
N-(2-bromo-5-methyl-4-sulfamoylphenyl)cyclohexanecarboxamide
CID 82747329
N-[2-(aminomethyl)phenyl]thiolane-3-carboxamide
CID 64884692
N-(3,5-dichloro-2-hydroxyphenyl)thiolane-3-carboxamide
CID 104625878
N-(4-amino-2,5-dimethylphenyl)-2-(thian-4-yl)acetamide
CID 103144489
N-(2-bromo-5-chloro-4-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide
CID 104723881

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-bromo-4-methylphenyl)thiolane-3-carboxamide?
The IUPAC name of N-(5-amino-2-bromo-4-methylphenyl)thiolane-3-carboxamide (CID 113456207) is N-(5-amino-2-bromo-4-methylphenyl)thiolane-3-carboxamide.
What is the SMILES notation for N-(5-amino-2-bromo-4-methylphenyl)thiolane-3-carboxamide?
The canonical SMILES for N-(5-amino-2-bromo-4-methylphenyl)thiolane-3-carboxamide is Cc1cc(Br)c(NC(=O)C2CCSC2)cc1N.
What is the InChIKey of N-(5-amino-2-bromo-4-methylphenyl)thiolane-3-carboxamide?
The InChIKey is AJMLSPAVVYBOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-7-4-9(13)11(5-10(7)14)15-12(16)8-2-3-17-6-8/h4-5,8H,2-3,6,14H2,1H3,(H,15,16).
What are the key properties of N-(5-amino-2-bromo-4-methylphenyl)thiolane-3-carboxamide?
N-(5-amino-2-bromo-4-methylphenyl)thiolane-3-carboxamide has a molecular weight of 315.24 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-bromo-4-methylphenyl)thiolane-3-carboxamide is sourced from PubChem (CID 113456207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).