4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide

C15H20N2O2S — CID 79674045

IUPAC4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide
SMILESCc1cc(C)c(C(=O)N2CCOC(C(N)=S)C2)c(C)c1
InChIInChI=1S/C15H20N2O2S/c1-9-6-10(2)13(11(3)7-9)15(18)17-4-5-19-12(8-17)14(16)20/h6-7,12H,4-5,8H2,1-3H3,(H2,16,20)
InChIKeyOYLFKNMWYCSENJ-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.74
Rot. Bonds2

About 4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide

4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide (PubChem CID 79674045) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide
PubChem CID79674045
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide
SMILESCc1cc(C)c(C(=O)N2CCOC(C(N)=S)C2)c(C)c1
InChIInChI=1S/C15H20N2O2S/c1-9-6-10(2)13(11(3)7-9)15(18)17-4-5-19-12(8-17)14(16)20/h6-7,12H,4-5,8H2,1-3H3,(H2,16,20)
InChIKeyOYLFKNMWYCSENJ-UHFFFAOYSA-N
XLogP1.74
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.74
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

[2-(aminomethyl)morpholin-4-yl]-(2,4,6-trimethylphenyl)methanone
CID 61336812
4-(3-methylfuran-2-carbonyl)morpholine-2-carbothioamide
CID 79674751
4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide
CID 79675097
4-(2,5-dimethylpyrazole-3-carbonyl)morpholine-2-carbothioamide
CID 79674499
4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide
CID 79675366
4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide
CID 107014952
4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide
CID 79674323
4-(1-methylpyrazole-4-carbonyl)morpholine-2-carbothioamide
CID 79674149
4-(5-iodothiophene-3-carbonyl)morpholine-2-carbothioamide
CID 79693855
4-(2,6-dimethylbenzoyl)morpholine-2-carboxylic acid
CID 103925683
4-(2-iodobenzoyl)morpholine-2-carbothioamide
CID 79674398
4-(2,4-difluorobenzoyl)morpholine-2-carbothioamide
CID 79674395

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide?
The IUPAC name of 4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide (CID 79674045) is 4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide.
What is the SMILES notation for 4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide?
The canonical SMILES for 4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide is Cc1cc(C)c(C(=O)N2CCOC(C(N)=S)C2)c(C)c1.
What is the InChIKey of 4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide?
The InChIKey is OYLFKNMWYCSENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-9-6-10(2)13(11(3)7-9)15(18)17-4-5-19-12(8-17)14(16)20/h6-7,12H,4-5,8H2,1-3H3,(H2,16,20).
What are the key properties of 4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide?
4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide has a molecular weight of 292.40 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide is sourced from PubChem (CID 79674045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).