5-[3-[5-(methylamino)-3-pyridinyl]phenyl]-5-(trifluoromethyl)morpholine-3-thione

C17H16F3N3OS — CID 123725755

IUPAC5-[3-[5-(methylamino)-3-pyridinyl]phenyl]-5-(trifluoromethyl)morpholine-3-thione
SMILESCNc1cncc(-c2cccc(C3(C(F)(F)F)COCC(=S)N3)c2)c1
InChIInChI=1S/C17H16F3N3OS/c1-21-14-6-12(7-22-8-14)11-3-2-4-13(5-11)16(17(18,19)20)10-24-9-15(25)23-16/h2-8,21H,9-10H2,1H3,(H,23,25)
InChIKeyCHBUUJBEXMUMFO-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.50
Rot. Bonds3

About 5-[3-[5-(methylamino)-3-pyridinyl]phenyl]-5-(trifluoromethyl)morpholine-3-thione

5-[3-[5-(methylamino)-3-pyridinyl]phenyl]-5-(trifluoromethyl)morpholine-3-thione (PubChem CID 123725755) has the molecular formula C17H16F3N3OS and a molecular weight of 367.40 g/mol. Its IUPAC name is 5-[3-[5-(methylamino)-3-pyridinyl]phenyl]-5-(trifluoromethyl)morpholine-3-thione.

Molecular Properties

Compound Name5-[3-[5-(methylamino)-3-pyridinyl]phenyl]-5-(trifluoromethyl)morpholine-3-thione
PubChem CID123725755
Molecular FormulaC17H16F3N3OS
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Name5-[3-[5-(methylamino)-3-pyridinyl]phenyl]-5-(trifluoromethyl)morpholine-3-thione
SMILESCNc1cncc(-c2cccc(C3(C(F)(F)F)COCC(=S)N3)c2)c1
InChIInChI=1S/C17H16F3N3OS/c1-21-14-6-12(7-22-8-14)11-3-2-4-13(5-11)16(17(18,19)20)10-24-9-15(25)23-16/h2-8,21H,9-10H2,1H3,(H,23,25)
InChIKeyCHBUUJBEXMUMFO-UHFFFAOYSA-N
XLogP3.50
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
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 5-[3-[5-(methylamino)-3-pyridinyl]phenyl]-5-(trifluoromethyl)morpholine-3-thione?
The IUPAC name of 5-[3-[5-(methylamino)-3-pyridinyl]phenyl]-5-(trifluoromethyl)morpholine-3-thione (CID 123725755) is 5-[3-[5-(methylamino)-3-pyridinyl]phenyl]-5-(trifluoromethyl)morpholine-3-thione.
What is the SMILES notation for 5-[3-[5-(methylamino)-3-pyridinyl]phenyl]-5-(trifluoromethyl)morpholine-3-thione?
The canonical SMILES for 5-[3-[5-(methylamino)-3-pyridinyl]phenyl]-5-(trifluoromethyl)morpholine-3-thione is CNc1cncc(-c2cccc(C3(C(F)(F)F)COCC(=S)N3)c2)c1.
What is the InChIKey of 5-[3-[5-(methylamino)-3-pyridinyl]phenyl]-5-(trifluoromethyl)morpholine-3-thione?
The InChIKey is CHBUUJBEXMUMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3OS/c1-21-14-6-12(7-22-8-14)11-3-2-4-13(5-11)16(17(18,19)20)10-24-9-15(25)23-16/h2-8,21H,9-10H2,1H3,(H,23,25).
What are the key properties of 5-[3-[5-(methylamino)-3-pyridinyl]phenyl]-5-(trifluoromethyl)morpholine-3-thione?
5-[3-[5-(methylamino)-3-pyridinyl]phenyl]-5-(trifluoromethyl)morpholine-3-thione has a molecular weight of 367.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-(methylamino)-3-pyridinyl]phenyl]-5-(trifluoromethyl)morpholine-3-thione is sourced from PubChem (CID 123725755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).