N-(2-phenylethyl)morpholine-4-carbothioamide

C13H18N2OS — CID 2725328

IUPACN-(2-phenylethyl)morpholine-4-carbothioamide
SMILESS=C(NCCc1ccccc1)N1CCOCC1
InChIInChI=1S/C13H18N2OS/c17-13(15-8-10-16-11-9-15)14-7-6-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,14,17)
InChIKeyONOMMUGEFFQYSU-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.44
Rot. Bonds3

About N-(2-phenylethyl)morpholine-4-carbothioamide

N-(2-phenylethyl)morpholine-4-carbothioamide (PubChem CID 2725328) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(2-phenylethyl)morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(2-phenylethyl)morpholine-4-carbothioamide
PubChem CID2725328
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(2-phenylethyl)morpholine-4-carbothioamide
SMILESS=C(NCCc1ccccc1)N1CCOCC1
InChIInChI=1S/C13H18N2OS/c17-13(15-8-10-16-11-9-15)14-7-6-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,14,17)
InChIKeyONOMMUGEFFQYSU-UHFFFAOYSA-N
XLogP1.44
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.44
H-Bond Donors ≤ 51
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 N-(2-phenylethyl)morpholine-4-carbothioamide?
The IUPAC name of N-(2-phenylethyl)morpholine-4-carbothioamide (CID 2725328) is N-(2-phenylethyl)morpholine-4-carbothioamide.
What is the SMILES notation for N-(2-phenylethyl)morpholine-4-carbothioamide?
The canonical SMILES for N-(2-phenylethyl)morpholine-4-carbothioamide is S=C(NCCc1ccccc1)N1CCOCC1.
What is the InChIKey of N-(2-phenylethyl)morpholine-4-carbothioamide?
The InChIKey is ONOMMUGEFFQYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c17-13(15-8-10-16-11-9-15)14-7-6-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,14,17).
What are the key properties of N-(2-phenylethyl)morpholine-4-carbothioamide?
N-(2-phenylethyl)morpholine-4-carbothioamide has a molecular weight of 250.37 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)morpholine-4-carbothioamide is sourced from PubChem (CID 2725328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).