1-morpholin-4-yl-4-phenylbutane-1-thione

C14H19NOS — CID 46887304

IUPAC1-morpholin-4-yl-4-phenylbutane-1-thione
SMILESS=C(CCCc1ccccc1)N1CCOCC1
InChIInChI=1S/C14H19NOS/c17-14(15-9-11-16-12-10-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2
InChIKeyPMANHGDZUFASIS-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.67
Rot. Bonds4

About 1-morpholin-4-yl-4-phenylbutane-1-thione

1-morpholin-4-yl-4-phenylbutane-1-thione (PubChem CID 46887304) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-morpholin-4-yl-4-phenylbutane-1-thione.

Molecular Properties

Compound Name1-morpholin-4-yl-4-phenylbutane-1-thione
PubChem CID46887304
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name1-morpholin-4-yl-4-phenylbutane-1-thione
SMILESS=C(CCCc1ccccc1)N1CCOCC1
InChIInChI=1S/C14H19NOS/c17-14(15-9-11-16-12-10-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2
InChIKeyPMANHGDZUFASIS-UHFFFAOYSA-N
XLogP2.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-morpholin-4-yl-4-phenylbutane-1-thione?
The IUPAC name of 1-morpholin-4-yl-4-phenylbutane-1-thione (CID 46887304) is 1-morpholin-4-yl-4-phenylbutane-1-thione.
What is the SMILES notation for 1-morpholin-4-yl-4-phenylbutane-1-thione?
The canonical SMILES for 1-morpholin-4-yl-4-phenylbutane-1-thione is S=C(CCCc1ccccc1)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-4-phenylbutane-1-thione?
The InChIKey is PMANHGDZUFASIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c17-14(15-9-11-16-12-10-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2.
What are the key properties of 1-morpholin-4-yl-4-phenylbutane-1-thione?
1-morpholin-4-yl-4-phenylbutane-1-thione has a molecular weight of 249.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-4-phenylbutane-1-thione is sourced from PubChem (CID 46887304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).