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

C13H16N2O4S — CID 79674577

IUPAC4-(2-hydroxy-3-methoxybenzoyl)morpholine-2-carbothioamide
SMILESCOc1cccc(C(=O)N2CCOC(C(N)=S)C2)c1O
InChIInChI=1S/C13H16N2O4S/c1-18-9-4-2-3-8(11(9)16)13(17)15-5-6-19-10(7-15)12(14)20/h2-4,10,16H,5-7H2,1H3,(H2,14,20)
InChIKeyONIWXOSVHZTVIM-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.53
Rot. Bonds3

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

4-(2-hydroxy-3-methoxybenzoyl)morpholine-2-carbothioamide (PubChem CID 79674577) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-(2-hydroxy-3-methoxybenzoyl)morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-(2-hydroxy-3-methoxybenzoyl)morpholine-2-carbothioamide
PubChem CID79674577
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-(2-hydroxy-3-methoxybenzoyl)morpholine-2-carbothioamide
SMILESCOc1cccc(C(=O)N2CCOC(C(N)=S)C2)c1O
InChIInChI=1S/C13H16N2O4S/c1-18-9-4-2-3-8(11(9)16)13(17)15-5-6-19-10(7-15)12(14)20/h2-4,10,16H,5-7H2,1H3,(H2,14,20)
InChIKeyONIWXOSVHZTVIM-UHFFFAOYSA-N
XLogP0.53
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(bromomethyl)morpholin-4-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 81212035
4-(2-iodobenzoyl)morpholine-2-carbothioamide
CID 79674398
methyl 4-(2-amino-3-methoxybenzoyl)morpholine-2-carboxylate
CID 115533238
N'-hydroxy-4-(2-methoxybenzoyl)morpholine-2-carboximidamide
CID 79680362
4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide
CID 79675182
4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide
CID 107014952
1-(2-hydroxy-3-methoxybenzoyl)piperidine-3-carboxylic acid
CID 24705711
4-(2,4-difluorobenzoyl)morpholine-2-carbothioamide
CID 79674395
1-(2-hydroxy-3-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63007028
(2-hydroxy-3-methoxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64599551
[4-(1-aminoethyl)piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 63597089
(4-chloropiperidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone
CID 63390939

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-3-methoxybenzoyl)morpholine-2-carbothioamide?
The IUPAC name of 4-(2-hydroxy-3-methoxybenzoyl)morpholine-2-carbothioamide (CID 79674577) is 4-(2-hydroxy-3-methoxybenzoyl)morpholine-2-carbothioamide.
What is the SMILES notation for 4-(2-hydroxy-3-methoxybenzoyl)morpholine-2-carbothioamide?
The canonical SMILES for 4-(2-hydroxy-3-methoxybenzoyl)morpholine-2-carbothioamide is COc1cccc(C(=O)N2CCOC(C(N)=S)C2)c1O.
What is the InChIKey of 4-(2-hydroxy-3-methoxybenzoyl)morpholine-2-carbothioamide?
The InChIKey is ONIWXOSVHZTVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-18-9-4-2-3-8(11(9)16)13(17)15-5-6-19-10(7-15)12(14)20/h2-4,10,16H,5-7H2,1H3,(H2,14,20).
What are the key properties of 4-(2-hydroxy-3-methoxybenzoyl)morpholine-2-carbothioamide?
4-(2-hydroxy-3-methoxybenzoyl)morpholine-2-carbothioamide has a molecular weight of 296.35 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-3-methoxybenzoyl)morpholine-2-carbothioamide is sourced from PubChem (CID 79674577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).