3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide

C11H11BrN2OS — CID 3003989

IUPAC3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide
SMILESCC1(Br)CN(C(=S)Nc2ccccc2)C1=O
InChIInChI=1S/C11H11BrN2OS/c1-11(12)7-14(9(11)15)10(16)13-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,16)
InChIKeyVDISELNWCVUASW-UHFFFAOYSA-N
MW299.19 g/mol
LogP2.38
Rot. Bonds1

About 3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide

3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide (PubChem CID 3003989) has the molecular formula C11H11BrN2OS and a molecular weight of 299.19 g/mol. Its IUPAC name is 3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide.

Molecular Properties

Compound Name3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide
PubChem CID3003989
Molecular FormulaC11H11BrN2OS
Molecular Weight299.19 g/mol
Exact Mass297.98
IUPAC Name3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide
SMILESCC1(Br)CN(C(=S)Nc2ccccc2)C1=O
InChIInChI=1S/C11H11BrN2OS/c1-11(12)7-14(9(11)15)10(16)13-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,16)
InChIKeyVDISELNWCVUASW-UHFFFAOYSA-N
XLogP2.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide?
The IUPAC name of 3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide (CID 3003989) is 3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide.
What is the SMILES notation for 3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide?
The canonical SMILES for 3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide is CC1(Br)CN(C(=S)Nc2ccccc2)C1=O.
What is the InChIKey of 3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide?
The InChIKey is VDISELNWCVUASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2OS/c1-11(12)7-14(9(11)15)10(16)13-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,16).
What are the key properties of 3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide?
3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide has a molecular weight of 299.19 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide is sourced from PubChem (CID 3003989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).