4-chloro-N-(2,6-dimethylmorpholine-4-carbothioyl)benzamide

C14H17ClN2O2S — CID 2908676

IUPAC4-chloro-N-(2,6-dimethylmorpholine-4-carbothioyl)benzamide
SMILESCC1CN(C(=S)NC(=O)c2ccc(Cl)cc2)CC(C)O1
InChIInChI=1S/C14H17ClN2O2S/c1-9-7-17(8-10(2)19-9)14(20)16-13(18)11-3-5-12(15)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,16,18,20)
InChIKeyHIESPBRCXZAFNZ-UHFFFAOYSA-N
MW312.82 g/mol
LogP2.46
Rot. Bonds1

About 4-chloro-N-(2,6-dimethylmorpholine-4-carbothioyl)benzamide

4-chloro-N-(2,6-dimethylmorpholine-4-carbothioyl)benzamide (PubChem CID 2908676) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 4-chloro-N-(2,6-dimethylmorpholine-4-carbothioyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(2,6-dimethylmorpholine-4-carbothioyl)benzamide
PubChem CID2908676
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name4-chloro-N-(2,6-dimethylmorpholine-4-carbothioyl)benzamide
SMILESCC1CN(C(=S)NC(=O)c2ccc(Cl)cc2)CC(C)O1
InChIInChI=1S/C14H17ClN2O2S/c1-9-7-17(8-10(2)19-9)14(20)16-13(18)11-3-5-12(15)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,16,18,20)
InChIKeyHIESPBRCXZAFNZ-UHFFFAOYSA-N
XLogP2.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,6-dimethylmorpholine-4-carbothioyl)benzamide?
The IUPAC name of 4-chloro-N-(2,6-dimethylmorpholine-4-carbothioyl)benzamide (CID 2908676) is 4-chloro-N-(2,6-dimethylmorpholine-4-carbothioyl)benzamide.
What is the SMILES notation for 4-chloro-N-(2,6-dimethylmorpholine-4-carbothioyl)benzamide?
The canonical SMILES for 4-chloro-N-(2,6-dimethylmorpholine-4-carbothioyl)benzamide is CC1CN(C(=S)NC(=O)c2ccc(Cl)cc2)CC(C)O1.
What is the InChIKey of 4-chloro-N-(2,6-dimethylmorpholine-4-carbothioyl)benzamide?
The InChIKey is HIESPBRCXZAFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-9-7-17(8-10(2)19-9)14(20)16-13(18)11-3-5-12(15)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,16,18,20).
What are the key properties of 4-chloro-N-(2,6-dimethylmorpholine-4-carbothioyl)benzamide?
4-chloro-N-(2,6-dimethylmorpholine-4-carbothioyl)benzamide has a molecular weight of 312.82 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,6-dimethylmorpholine-4-carbothioyl)benzamide is sourced from PubChem (CID 2908676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).