3,4-dimethoxy-N-(morpholine-4-carbothioyl)benzamide

C14H18N2O4S — CID 3140400

IUPAC3,4-dimethoxy-N-(morpholine-4-carbothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCOCC2)cc1OC
InChIInChI=1S/C14H18N2O4S/c1-18-11-4-3-10(9-12(11)19-2)13(17)15-14(21)16-5-7-20-8-6-16/h3-4,9H,5-8H2,1-2H3,(H,15,17,21)
InChIKeyBMXFXWLYVVUBJJ-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.05
Rot. Bonds3

About 3,4-dimethoxy-N-(morpholine-4-carbothioyl)benzamide

3,4-dimethoxy-N-(morpholine-4-carbothioyl)benzamide (PubChem CID 3140400) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(morpholine-4-carbothioyl)benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-(morpholine-4-carbothioyl)benzamide
PubChem CID3140400
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name3,4-dimethoxy-N-(morpholine-4-carbothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCOCC2)cc1OC
InChIInChI=1S/C14H18N2O4S/c1-18-11-4-3-10(9-12(11)19-2)13(17)15-14(21)16-5-7-20-8-6-16/h3-4,9H,5-8H2,1-2H3,(H,15,17,21)
InChIKeyBMXFXWLYVVUBJJ-UHFFFAOYSA-N
XLogP1.05
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(morpholine-4-carbothioyl)benzamide?
The IUPAC name of 3,4-dimethoxy-N-(morpholine-4-carbothioyl)benzamide (CID 3140400) is 3,4-dimethoxy-N-(morpholine-4-carbothioyl)benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-(morpholine-4-carbothioyl)benzamide?
The canonical SMILES for 3,4-dimethoxy-N-(morpholine-4-carbothioyl)benzamide is COc1ccc(C(=O)NC(=S)N2CCOCC2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-(morpholine-4-carbothioyl)benzamide?
The InChIKey is BMXFXWLYVVUBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-18-11-4-3-10(9-12(11)19-2)13(17)15-14(21)16-5-7-20-8-6-16/h3-4,9H,5-8H2,1-2H3,(H,15,17,21).
What are the key properties of 3,4-dimethoxy-N-(morpholine-4-carbothioyl)benzamide?
3,4-dimethoxy-N-(morpholine-4-carbothioyl)benzamide has a molecular weight of 310.38 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-(morpholine-4-carbothioyl)benzamide is sourced from PubChem (CID 3140400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).