[4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione

C13H18N2OS — CID 691987

IUPAC[4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione
SMILESCN(C)c1ccc(C(=S)N2CCOCC2)cc1
InChIInChI=1S/C13H18N2OS/c1-14(2)12-5-3-11(4-6-12)13(17)15-7-9-16-10-8-15/h3-6H,7-10H2,1-2H3
InChIKeyVUUOTDMHABHTIG-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.76
Rot. Bonds2

About [4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione

[4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione (PubChem CID 691987) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione
PubChem CID691987
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name[4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione
SMILESCN(C)c1ccc(C(=S)N2CCOCC2)cc1
InChIInChI=1S/C13H18N2OS/c1-14(2)12-5-3-11(4-6-12)13(17)15-7-9-16-10-8-15/h3-6H,7-10H2,1-2H3
InChIKeyVUUOTDMHABHTIG-UHFFFAOYSA-N
XLogP1.76
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione?
The IUPAC name of [4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione (CID 691987) is [4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione.
What is the SMILES notation for [4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione?
The canonical SMILES for [4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione is CN(C)c1ccc(C(=S)N2CCOCC2)cc1.
What is the InChIKey of [4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione?
The InChIKey is VUUOTDMHABHTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-14(2)12-5-3-11(4-6-12)13(17)15-7-9-16-10-8-15/h3-6H,7-10H2,1-2H3.
What are the key properties of [4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione?
[4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione has a molecular weight of 250.37 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione is sourced from PubChem (CID 691987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).