O-[3-[(4-chlorophenyl)carbamoyl]phenyl] morpholine-4-carbothioate

C18H17ClN2O3S — CID 1354291

IUPACO-[3-[(4-chlorophenyl)carbamoyl]phenyl] morpholine-4-carbothioate
SMILESO=C(Nc1ccc(Cl)cc1)c1cccc(OC(=S)N2CCOCC2)c1
InChIInChI=1S/C18H17ClN2O3S/c19-14-4-6-15(7-5-14)20-17(22)13-2-1-3-16(12-13)24-18(25)21-8-10-23-11-9-21/h1-7,12H,8-11H2,(H,20,22)
InChIKeyNRCXPRCJLOHDJF-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.59
Rot. Bonds3

About O-[3-[(4-chlorophenyl)carbamoyl]phenyl] morpholine-4-carbothioate

O-[3-[(4-chlorophenyl)carbamoyl]phenyl] morpholine-4-carbothioate (PubChem CID 1354291) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is O-[3-[(4-chlorophenyl)carbamoyl]phenyl] morpholine-4-carbothioate.

Molecular Properties

Compound NameO-[3-[(4-chlorophenyl)carbamoyl]phenyl] morpholine-4-carbothioate
PubChem CID1354291
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC NameO-[3-[(4-chlorophenyl)carbamoyl]phenyl] morpholine-4-carbothioate
SMILESO=C(Nc1ccc(Cl)cc1)c1cccc(OC(=S)N2CCOCC2)c1
InChIInChI=1S/C18H17ClN2O3S/c19-14-4-6-15(7-5-14)20-17(22)13-2-1-3-16(12-13)24-18(25)21-8-10-23-11-9-21/h1-7,12H,8-11H2,(H,20,22)
InChIKeyNRCXPRCJLOHDJF-UHFFFAOYSA-N
XLogP3.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.59
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-[3-[(4-chlorophenyl)carbamoyl]phenyl] morpholine-4-carbothioate?
The IUPAC name of O-[3-[(4-chlorophenyl)carbamoyl]phenyl] morpholine-4-carbothioate (CID 1354291) is O-[3-[(4-chlorophenyl)carbamoyl]phenyl] morpholine-4-carbothioate.
What is the SMILES notation for O-[3-[(4-chlorophenyl)carbamoyl]phenyl] morpholine-4-carbothioate?
The canonical SMILES for O-[3-[(4-chlorophenyl)carbamoyl]phenyl] morpholine-4-carbothioate is O=C(Nc1ccc(Cl)cc1)c1cccc(OC(=S)N2CCOCC2)c1.
What is the InChIKey of O-[3-[(4-chlorophenyl)carbamoyl]phenyl] morpholine-4-carbothioate?
The InChIKey is NRCXPRCJLOHDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c19-14-4-6-15(7-5-14)20-17(22)13-2-1-3-16(12-13)24-18(25)21-8-10-23-11-9-21/h1-7,12H,8-11H2,(H,20,22).
What are the key properties of O-[3-[(4-chlorophenyl)carbamoyl]phenyl] morpholine-4-carbothioate?
O-[3-[(4-chlorophenyl)carbamoyl]phenyl] morpholine-4-carbothioate has a molecular weight of 376.87 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-[(4-chlorophenyl)carbamoyl]phenyl] morpholine-4-carbothioate is sourced from PubChem (CID 1354291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).