[3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate

C19H19NO3S — CID 799900

IUPAC[3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(C(=S)N3CCOCC3)c2)cc1
InChIInChI=1S/C19H19NO3S/c1-14-5-7-15(8-6-14)19(21)23-17-4-2-3-16(13-17)18(24)20-9-11-22-12-10-20/h2-8,13H,9-12H2,1H3
InChIKeyLIGLDCOLJDPMJX-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.22
Rot. Bonds3

About [3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate

[3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate (PubChem CID 799900) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is [3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate
PubChem CID799900
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name[3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(C(=S)N3CCOCC3)c2)cc1
InChIInChI=1S/C19H19NO3S/c1-14-5-7-15(8-6-14)19(21)23-17-4-2-3-16(13-17)18(24)20-9-11-22-12-10-20/h2-8,13H,9-12H2,1H3
InChIKeyLIGLDCOLJDPMJX-UHFFFAOYSA-N
XLogP3.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 780934
[3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate
CID 1123790
[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1102766
methyl 4-(morpholine-4-carbothioyl)benzoate
CID 974575
[4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1127249
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
[3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate
CID 1381654
3-methoxy-N-(morpholine-4-carbothioyl)benzamide
CID 5372118
methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
CID 7924246
(3-formylphenyl) 4-methylbenzoate
CID 807171
[3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 1040430
O-[3-[(4-chlorophenyl)carbamoyl]phenyl] morpholine-4-carbothioate
CID 1354291

Frequently Asked Questions

What is the IUPAC name of [3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate?
The IUPAC name of [3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate (CID 799900) is [3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate.
What is the SMILES notation for [3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate?
The canonical SMILES for [3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2cccc(C(=S)N3CCOCC3)c2)cc1.
What is the InChIKey of [3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate?
The InChIKey is LIGLDCOLJDPMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-14-5-7-15(8-6-14)19(21)23-17-4-2-3-16(13-17)18(24)20-9-11-22-12-10-20/h2-8,13H,9-12H2,1H3.
What are the key properties of [3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate?
[3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate has a molecular weight of 341.43 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate is sourced from PubChem (CID 799900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).