(3,5-dimethylmorpholin-4-yl)-(2-fluorophenyl)methanethione

C13H16FNOS — CID 156504011

IUPAC(3,5-dimethylmorpholin-4-yl)-(2-fluorophenyl)methanethione
SMILESCC1COCC(C)N1C(=S)c1ccccc1F
InChIInChI=1S/C13H16FNOS/c1-9-7-16-8-10(2)15(9)13(17)11-5-3-4-6-12(11)14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyVVIPGVLPSMBJKI-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.61
Rot. Bonds1

About (3,5-dimethylmorpholin-4-yl)-(2-fluorophenyl)methanethione

(3,5-dimethylmorpholin-4-yl)-(2-fluorophenyl)methanethione (PubChem CID 156504011) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is (3,5-dimethylmorpholin-4-yl)-(2-fluorophenyl)methanethione.

Molecular Properties

Compound Name(3,5-dimethylmorpholin-4-yl)-(2-fluorophenyl)methanethione
PubChem CID156504011
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name(3,5-dimethylmorpholin-4-yl)-(2-fluorophenyl)methanethione
SMILESCC1COCC(C)N1C(=S)c1ccccc1F
InChIInChI=1S/C13H16FNOS/c1-9-7-16-8-10(2)15(9)13(17)11-5-3-4-6-12(11)14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyVVIPGVLPSMBJKI-UHFFFAOYSA-N
XLogP2.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3,5-dimethylmorpholin-4-yl)-(2-fluorophenyl)methanethione 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 (3,5-dimethylmorpholin-4-yl)-(2-fluorophenyl)methanethione?
The IUPAC name of (3,5-dimethylmorpholin-4-yl)-(2-fluorophenyl)methanethione (CID 156504011) is (3,5-dimethylmorpholin-4-yl)-(2-fluorophenyl)methanethione.
What is the SMILES notation for (3,5-dimethylmorpholin-4-yl)-(2-fluorophenyl)methanethione?
The canonical SMILES for (3,5-dimethylmorpholin-4-yl)-(2-fluorophenyl)methanethione is CC1COCC(C)N1C(=S)c1ccccc1F.
What is the InChIKey of (3,5-dimethylmorpholin-4-yl)-(2-fluorophenyl)methanethione?
The InChIKey is VVIPGVLPSMBJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS/c1-9-7-16-8-10(2)15(9)13(17)11-5-3-4-6-12(11)14/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of (3,5-dimethylmorpholin-4-yl)-(2-fluorophenyl)methanethione?
(3,5-dimethylmorpholin-4-yl)-(2-fluorophenyl)methanethione has a molecular weight of 253.34 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylmorpholin-4-yl)-(2-fluorophenyl)methanethione is sourced from PubChem (CID 156504011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).