4-(3-bromobenzoyl)morpholine-2-carbothioamide

C12H13BrN2O2S — CID 79674488

IUPAC4-(3-bromobenzoyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)c2cccc(Br)c2)CCO1
InChIInChI=1S/C12H13BrN2O2S/c13-9-3-1-2-8(6-9)12(16)15-4-5-17-10(7-15)11(14)18/h1-3,6,10H,4-5,7H2,(H2,14,18)
InChIKeyPKZBEIGXFMYXPG-UHFFFAOYSA-N
MW329.22 g/mol
LogP1.58
Rot. Bonds2

About 4-(3-bromobenzoyl)morpholine-2-carbothioamide

4-(3-bromobenzoyl)morpholine-2-carbothioamide (PubChem CID 79674488) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 4-(3-bromobenzoyl)morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-(3-bromobenzoyl)morpholine-2-carbothioamide
PubChem CID79674488
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name4-(3-bromobenzoyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)c2cccc(Br)c2)CCO1
InChIInChI=1S/C12H13BrN2O2S/c13-9-3-1-2-8(6-9)12(16)15-4-5-17-10(7-15)11(14)18/h1-3,6,10H,4-5,7H2,(H2,14,18)
InChIKeyPKZBEIGXFMYXPG-UHFFFAOYSA-N
XLogP1.58
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide
CID 107999080
4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide
CID 79674231
4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide
CID 79674323
4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide
CID 79675366
4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide
CID 79675097
4-(5-iodothiophene-3-carbonyl)morpholine-2-carbothioamide
CID 79693855
4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide
CID 107014952
4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide
CID 79675182
4-(2-iodobenzoyl)morpholine-2-carbothioamide
CID 79674398
4-[3-(methylsulfinylmethyl)benzoyl]morpholine-2-carboxamide
CID 49418686
4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide
CID 79674045
4-(1-methylpyrazole-4-carbonyl)morpholine-2-carbothioamide
CID 79674149

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromobenzoyl)morpholine-2-carbothioamide?
The IUPAC name of 4-(3-bromobenzoyl)morpholine-2-carbothioamide (CID 79674488) is 4-(3-bromobenzoyl)morpholine-2-carbothioamide.
What is the SMILES notation for 4-(3-bromobenzoyl)morpholine-2-carbothioamide?
The canonical SMILES for 4-(3-bromobenzoyl)morpholine-2-carbothioamide is NC(=S)C1CN(C(=O)c2cccc(Br)c2)CCO1.
What is the InChIKey of 4-(3-bromobenzoyl)morpholine-2-carbothioamide?
The InChIKey is PKZBEIGXFMYXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c13-9-3-1-2-8(6-9)12(16)15-4-5-17-10(7-15)11(14)18/h1-3,6,10H,4-5,7H2,(H2,14,18).
What are the key properties of 4-(3-bromobenzoyl)morpholine-2-carbothioamide?
4-(3-bromobenzoyl)morpholine-2-carbothioamide has a molecular weight of 329.22 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromobenzoyl)morpholine-2-carbothioamide is sourced from PubChem (CID 79674488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).