2-chloro-N-(morpholine-4-carbothioyl)benzamide

C12H13ClN2O2S — CID 882896

IUPAC2-chloro-N-(morpholine-4-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCOCC1)c1ccccc1Cl
InChIInChI=1S/C12H13ClN2O2S/c13-10-4-2-1-3-9(10)11(16)14-12(18)15-5-7-17-8-6-15/h1-4H,5-8H2,(H,14,16,18)
InChIKeyPJTKVZKIMMJIAD-UHFFFAOYSA-N
MW284.77 g/mol
LogP1.69
Rot. Bonds1

About 2-chloro-N-(morpholine-4-carbothioyl)benzamide

2-chloro-N-(morpholine-4-carbothioyl)benzamide (PubChem CID 882896) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 2-chloro-N-(morpholine-4-carbothioyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(morpholine-4-carbothioyl)benzamide
PubChem CID882896
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name2-chloro-N-(morpholine-4-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCOCC1)c1ccccc1Cl
InChIInChI=1S/C12H13ClN2O2S/c13-10-4-2-1-3-9(10)11(16)14-12(18)15-5-7-17-8-6-15/h1-4H,5-8H2,(H,14,16,18)
InChIKeyPJTKVZKIMMJIAD-UHFFFAOYSA-N
XLogP1.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 51.69
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 2-chloro-N-(morpholine-4-carbothioyl)benzamide?
The IUPAC name of 2-chloro-N-(morpholine-4-carbothioyl)benzamide (CID 882896) is 2-chloro-N-(morpholine-4-carbothioyl)benzamide.
What is the SMILES notation for 2-chloro-N-(morpholine-4-carbothioyl)benzamide?
The canonical SMILES for 2-chloro-N-(morpholine-4-carbothioyl)benzamide is O=C(NC(=S)N1CCOCC1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-(morpholine-4-carbothioyl)benzamide?
The InChIKey is PJTKVZKIMMJIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c13-10-4-2-1-3-9(10)11(16)14-12(18)15-5-7-17-8-6-15/h1-4H,5-8H2,(H,14,16,18).
What are the key properties of 2-chloro-N-(morpholine-4-carbothioyl)benzamide?
2-chloro-N-(morpholine-4-carbothioyl)benzamide has a molecular weight of 284.77 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(morpholine-4-carbothioyl)benzamide is sourced from PubChem (CID 882896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).