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

C13H15FN2O2S — CID 79675097

IUPAC4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide
SMILESCc1ccc(C(=O)N2CCOC(C(N)=S)C2)cc1F
InChIInChI=1S/C13H15FN2O2S/c1-8-2-3-9(6-10(8)14)13(17)16-4-5-18-11(7-16)12(15)19/h2-3,6,11H,4-5,7H2,1H3,(H2,15,19)
InChIKeyQXRKXGDHIXJFJA-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.26
Rot. Bonds2

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

4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide (PubChem CID 79675097) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide
PubChem CID79675097
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide
SMILESCc1ccc(C(=O)N2CCOC(C(N)=S)C2)cc1F
InChIInChI=1S/C13H15FN2O2S/c1-8-2-3-9(6-10(8)14)13(17)16-4-5-18-11(7-16)12(15)19/h2-3,6,11H,4-5,7H2,1H3,(H2,15,19)
InChIKeyQXRKXGDHIXJFJA-UHFFFAOYSA-N
XLogP1.26
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.26
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-methoxybenzoyl)morpholine-2-carbothioamide
CID 79675182
4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide
CID 79675366
4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide
CID 79674323
4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide
CID 79674045
2-[4-(3-fluoro-4-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66421551
4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide
CID 107999080
4-(2,4-difluorobenzoyl)morpholine-2-carbothioamide
CID 79674395
4-(3-bromobenzoyl)morpholine-2-carbothioamide
CID 79674488
4-(3-methylfuran-2-carbonyl)morpholine-2-carbothioamide
CID 79674751
4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide
CID 107014952
[(2R)-2-(4-amino-6-methyl-2-pyridinyl)morpholin-4-yl]-(3-fluoro-4-methylphenyl)methanone
CID 124951632
4-(5-iodothiophene-3-carbonyl)morpholine-2-carbothioamide
CID 79693855

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide?
The IUPAC name of 4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide (CID 79675097) is 4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide.
What is the SMILES notation for 4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide?
The canonical SMILES for 4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide is Cc1ccc(C(=O)N2CCOC(C(N)=S)C2)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide?
The InChIKey is QXRKXGDHIXJFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c1-8-2-3-9(6-10(8)14)13(17)16-4-5-18-11(7-16)12(15)19/h2-3,6,11H,4-5,7H2,1H3,(H2,15,19).
What are the key properties of 4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide?
4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide has a molecular weight of 282.34 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide is sourced from PubChem (CID 79675097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).