4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide

C13H15FN2O3S — CID 79675182

IUPAC4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide
SMILESCOc1ccc(C(=O)N2CCOC(C(N)=S)C2)cc1F
InChIInChI=1S/C13H15FN2O3S/c1-18-10-3-2-8(6-9(10)14)13(17)16-4-5-19-11(7-16)12(15)20/h2-3,6,11H,4-5,7H2,1H3,(H2,15,20)
InChIKeyPLZKLBYFPTVLGZ-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.96
Rot. Bonds3

About 4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide

4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide (PubChem CID 79675182) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide
PubChem CID79675182
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide
SMILESCOc1ccc(C(=O)N2CCOC(C(N)=S)C2)cc1F
InChIInChI=1S/C13H15FN2O3S/c1-18-10-3-2-8(6-9(10)14)13(17)16-4-5-19-11(7-16)12(15)20/h2-3,6,11H,4-5,7H2,1H3,(H2,15,20)
InChIKeyPLZKLBYFPTVLGZ-UHFFFAOYSA-N
XLogP0.96
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
[(2R)-2-ethylmorpholin-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 51934437
4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide
CID 79675366
4-[3-(difluoromethoxy)-4-methoxybenzoyl]morpholine-2-carboxylic acid
CID 119238801
[2-(1-aminoethyl)morpholin-4-yl]-(3-bromo-4-methoxyphenyl)methanone
CID 81484800
4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide
CID 79674323
4-[4-(4-bromophenoxy)-3-fluorobenzoyl]morpholine-2-carboxamide
CID 60607234
methyl 4-(3-amino-4-methoxybenzoyl)morpholine-2-carboxylate
CID 115533204
4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide
CID 107999080
4-(2-hydroxy-3-methoxybenzoyl)morpholine-2-carbothioamide
CID 79674577
4-[3-methoxy-4-(2-methylpropoxy)benzoyl]morpholine-2-carboxylic acid
CID 119357851
(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 63394230

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide?
The IUPAC name of 4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide (CID 79675182) is 4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide.
What is the SMILES notation for 4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide?
The canonical SMILES for 4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide is COc1ccc(C(=O)N2CCOC(C(N)=S)C2)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide?
The InChIKey is PLZKLBYFPTVLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c1-18-10-3-2-8(6-9(10)14)13(17)16-4-5-19-11(7-16)12(15)20/h2-3,6,11H,4-5,7H2,1H3,(H2,15,20).
What are the key properties of 4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide?
4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide has a molecular weight of 298.34 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide is sourced from PubChem (CID 79675182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).