O-[4-[(4-methylphenyl)carbamoyl]phenyl] morpholine-4-carbothioate

C19H20N2O3S — CID 1040793

IUPACO-[4-[(4-methylphenyl)carbamoyl]phenyl] morpholine-4-carbothioate
SMILESCc1ccc(NC(=O)c2ccc(OC(=S)N3CCOCC3)cc2)cc1
InChIInChI=1S/C19H20N2O3S/c1-14-2-6-16(7-3-14)20-18(22)15-4-8-17(9-5-15)24-19(25)21-10-12-23-13-11-21/h2-9H,10-13H2,1H3,(H,20,22)
InChIKeyUQXMIAHNDGAVIU-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.24
Rot. Bonds3

About O-[4-[(4-methylphenyl)carbamoyl]phenyl] morpholine-4-carbothioate

O-[4-[(4-methylphenyl)carbamoyl]phenyl] morpholine-4-carbothioate (PubChem CID 1040793) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is O-[4-[(4-methylphenyl)carbamoyl]phenyl] morpholine-4-carbothioate.

Molecular Properties

Compound NameO-[4-[(4-methylphenyl)carbamoyl]phenyl] morpholine-4-carbothioate
PubChem CID1040793
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC NameO-[4-[(4-methylphenyl)carbamoyl]phenyl] morpholine-4-carbothioate
SMILESCc1ccc(NC(=O)c2ccc(OC(=S)N3CCOCC3)cc2)cc1
InChIInChI=1S/C19H20N2O3S/c1-14-2-6-16(7-3-14)20-18(22)15-4-8-17(9-5-15)24-19(25)21-10-12-23-13-11-21/h2-9H,10-13H2,1H3,(H,20,22)
InChIKeyUQXMIAHNDGAVIU-UHFFFAOYSA-N
XLogP3.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 O-[4-[(4-methylphenyl)carbamoyl]phenyl] morpholine-4-carbothioate?
The IUPAC name of O-[4-[(4-methylphenyl)carbamoyl]phenyl] morpholine-4-carbothioate (CID 1040793) is O-[4-[(4-methylphenyl)carbamoyl]phenyl] morpholine-4-carbothioate.
What is the SMILES notation for O-[4-[(4-methylphenyl)carbamoyl]phenyl] morpholine-4-carbothioate?
The canonical SMILES for O-[4-[(4-methylphenyl)carbamoyl]phenyl] morpholine-4-carbothioate is Cc1ccc(NC(=O)c2ccc(OC(=S)N3CCOCC3)cc2)cc1.
What is the InChIKey of O-[4-[(4-methylphenyl)carbamoyl]phenyl] morpholine-4-carbothioate?
The InChIKey is UQXMIAHNDGAVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-14-2-6-16(7-3-14)20-18(22)15-4-8-17(9-5-15)24-19(25)21-10-12-23-13-11-21/h2-9H,10-13H2,1H3,(H,20,22).
What are the key properties of O-[4-[(4-methylphenyl)carbamoyl]phenyl] morpholine-4-carbothioate?
O-[4-[(4-methylphenyl)carbamoyl]phenyl] morpholine-4-carbothioate has a molecular weight of 356.45 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[(4-methylphenyl)carbamoyl]phenyl] morpholine-4-carbothioate is sourced from PubChem (CID 1040793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).