methyl 4-(4-carbamothioyl-2-chlorophenyl)morpholine-2-carboxylate

C13H15ClN2O3S — CID 115534893

IUPACmethyl 4-(4-carbamothioyl-2-chlorophenyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(c2ccc(C(N)=S)cc2Cl)CCO1
InChIInChI=1S/C13H15ClN2O3S/c1-18-13(17)11-7-16(4-5-19-11)10-3-2-8(12(15)20)6-9(10)14/h2-3,6,11H,4-5,7H2,1H3,(H2,15,20)
InChIKeyPTGOIMAZUDNNII-UHFFFAOYSA-N
MW314.79 g/mol
LogP1.35
Rot. Bonds3

About methyl 4-(4-carbamothioyl-2-chlorophenyl)morpholine-2-carboxylate

methyl 4-(4-carbamothioyl-2-chlorophenyl)morpholine-2-carboxylate (PubChem CID 115534893) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is methyl 4-(4-carbamothioyl-2-chlorophenyl)morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-carbamothioyl-2-chlorophenyl)morpholine-2-carboxylate
PubChem CID115534893
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Namemethyl 4-(4-carbamothioyl-2-chlorophenyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(c2ccc(C(N)=S)cc2Cl)CCO1
InChIInChI=1S/C13H15ClN2O3S/c1-18-13(17)11-7-16(4-5-19-11)10-3-2-8(12(15)20)6-9(10)14/h2-3,6,11H,4-5,7H2,1H3,(H2,15,20)
InChIKeyPTGOIMAZUDNNII-UHFFFAOYSA-N
XLogP1.35
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(4-carbamothioyl-2-chlorophenyl)morpholine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-carbamothioyl-2-chlorophenyl)morpholine-2-carboxylate?
The IUPAC name of methyl 4-(4-carbamothioyl-2-chlorophenyl)morpholine-2-carboxylate (CID 115534893) is methyl 4-(4-carbamothioyl-2-chlorophenyl)morpholine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-carbamothioyl-2-chlorophenyl)morpholine-2-carboxylate?
The canonical SMILES for methyl 4-(4-carbamothioyl-2-chlorophenyl)morpholine-2-carboxylate is COC(=O)C1CN(c2ccc(C(N)=S)cc2Cl)CCO1.
What is the InChIKey of methyl 4-(4-carbamothioyl-2-chlorophenyl)morpholine-2-carboxylate?
The InChIKey is PTGOIMAZUDNNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c1-18-13(17)11-7-16(4-5-19-11)10-3-2-8(12(15)20)6-9(10)14/h2-3,6,11H,4-5,7H2,1H3,(H2,15,20).
What are the key properties of methyl 4-(4-carbamothioyl-2-chlorophenyl)morpholine-2-carboxylate?
methyl 4-(4-carbamothioyl-2-chlorophenyl)morpholine-2-carboxylate has a molecular weight of 314.79 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-carbamothioyl-2-chlorophenyl)morpholine-2-carboxylate is sourced from PubChem (CID 115534893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).