2-bromo-4-(2-oxopiperidin-1-yl)benzenecarbothioamide

C12H13BrN2OS — CID 112736135

IUPAC2-bromo-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCCC2=O)cc1Br
InChIInChI=1S/C12H13BrN2OS/c13-10-7-8(4-5-9(10)12(14)17)15-6-2-1-3-11(15)16/h4-5,7H,1-3,6H2,(H2,14,17)
InChIKeyMRATWNYZSUCRMR-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.60
Rot. Bonds2

About 2-bromo-4-(2-oxopiperidin-1-yl)benzenecarbothioamide

2-bromo-4-(2-oxopiperidin-1-yl)benzenecarbothioamide (PubChem CID 112736135) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-bromo-4-(2-oxopiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
PubChem CID112736135
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name2-bromo-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCCC2=O)cc1Br
InChIInChI=1S/C12H13BrN2OS/c13-10-7-8(4-5-9(10)12(14)17)15-6-2-1-3-11(15)16/h4-5,7H,1-3,6H2,(H2,14,17)
InChIKeyMRATWNYZSUCRMR-UHFFFAOYSA-N
XLogP2.60
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3-bromophenyl)piperidin-2-one
CID 82864557
1-(3-bromo-4-fluorophenyl)azepan-2-one
CID 104779696
2-bromo-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 55257523
1-(4-aminophenyl)piperidin-2-one
CID 11458178
2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide
CID 107277311
1-(4-aminophenyl)azepan-2-one
CID 58962781
2-[3-(2-oxopiperidin-1-yl)phenoxy]ethanethioamide
CID 43369803
2-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide
CID 107277783
2-hydroxy-4-(2-oxopyrrolidin-1-yl)benzoic acid
CID 5210283
2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 107277789
1-(3-amino-4-bromophenyl)azetidin-2-one
CID 107342133
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-oxopiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2-oxopiperidin-1-yl)benzenecarbothioamide (CID 112736135) is 2-bromo-4-(2-oxopiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2-oxopiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2-oxopiperidin-1-yl)benzenecarbothioamide is NC(=S)c1ccc(N2CCCCC2=O)cc1Br.
What is the InChIKey of 2-bromo-4-(2-oxopiperidin-1-yl)benzenecarbothioamide?
The InChIKey is MRATWNYZSUCRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c13-10-7-8(4-5-9(10)12(14)17)15-6-2-1-3-11(15)16/h4-5,7H,1-3,6H2,(H2,14,17).
What are the key properties of 2-bromo-4-(2-oxopiperidin-1-yl)benzenecarbothioamide?
2-bromo-4-(2-oxopiperidin-1-yl)benzenecarbothioamide has a molecular weight of 313.22 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-oxopiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 112736135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).