4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide

C12H12F2N2O2S — CID 79675366

IUPAC4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)c2cc(F)cc(F)c2)CCO1
InChIInChI=1S/C12H12F2N2O2S/c13-8-3-7(4-9(14)5-8)12(17)16-1-2-18-10(6-16)11(15)19/h3-5,10H,1-2,6H2,(H2,15,19)
InChIKeyFBOAMMURKLROCC-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.09
Rot. Bonds2

About 4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide

4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide (PubChem CID 79675366) has the molecular formula C12H12F2N2O2S and a molecular weight of 286.30 g/mol. Its IUPAC name is 4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide
PubChem CID79675366
Molecular FormulaC12H12F2N2O2S
Molecular Weight286.30 g/mol
Exact Mass286.06
IUPAC Name4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)c2cc(F)cc(F)c2)CCO1
InChIInChI=1S/C12H12F2N2O2S/c13-8-3-7(4-9(14)5-8)12(17)16-1-2-18-10(6-16)11(15)19/h3-5,10H,1-2,6H2,(H2,15,19)
InChIKeyFBOAMMURKLROCC-UHFFFAOYSA-N
XLogP1.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.09
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-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide
CID 79675097
[2-(1-aminoethyl)morpholin-4-yl]-(3,5-difluorophenyl)methanone
CID 81483994
4-(2,4-difluorobenzoyl)morpholine-2-carbothioamide
CID 79674395
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-(3-bromobenzoyl)morpholine-2-carbothioamide
CID 79674488
4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide
CID 79674323
4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide
CID 107999080
4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide
CID 79674045
4-(1-methylpyrazole-4-carbonyl)morpholine-2-carbothioamide
CID 79674149
4-(2-iodobenzoyl)morpholine-2-carbothioamide
CID 79674398

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide?
The IUPAC name of 4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide (CID 79675366) is 4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide.
What is the SMILES notation for 4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide?
The canonical SMILES for 4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide is NC(=S)C1CN(C(=O)c2cc(F)cc(F)c2)CCO1.
What is the InChIKey of 4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide?
The InChIKey is FBOAMMURKLROCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2S/c13-8-3-7(4-9(14)5-8)12(17)16-1-2-18-10(6-16)11(15)19/h3-5,10H,1-2,6H2,(H2,15,19).
What are the key properties of 4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide?
4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide has a molecular weight of 286.30 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide is sourced from PubChem (CID 79675366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).