N-(1-phenylethyl)morpholine-4-carbothioamide

C13H18N2OS — CID 3516950

IUPACN-(1-phenylethyl)morpholine-4-carbothioamide
SMILESCC(NC(=S)N1CCOCC1)c1ccccc1
InChIInChI=1S/C13H18N2OS/c1-11(12-5-3-2-4-6-12)14-13(17)15-7-9-16-10-8-15/h2-6,11H,7-10H2,1H3,(H,14,17)
InChIKeyOKCSAFQONLQGIE-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.95
Rot. Bonds2

About N-(1-phenylethyl)morpholine-4-carbothioamide

N-(1-phenylethyl)morpholine-4-carbothioamide (PubChem CID 3516950) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(1-phenylethyl)morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(1-phenylethyl)morpholine-4-carbothioamide
PubChem CID3516950
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(1-phenylethyl)morpholine-4-carbothioamide
SMILESCC(NC(=S)N1CCOCC1)c1ccccc1
InChIInChI=1S/C13H18N2OS/c1-11(12-5-3-2-4-6-12)14-13(17)15-7-9-16-10-8-15/h2-6,11H,7-10H2,1H3,(H,14,17)
InChIKeyOKCSAFQONLQGIE-UHFFFAOYSA-N
XLogP1.95
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.95
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-(1-phenylethyl)morpholine-4-carbothioamide?
The IUPAC name of N-(1-phenylethyl)morpholine-4-carbothioamide (CID 3516950) is N-(1-phenylethyl)morpholine-4-carbothioamide.
What is the SMILES notation for N-(1-phenylethyl)morpholine-4-carbothioamide?
The canonical SMILES for N-(1-phenylethyl)morpholine-4-carbothioamide is CC(NC(=S)N1CCOCC1)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)morpholine-4-carbothioamide?
The InChIKey is OKCSAFQONLQGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-11(12-5-3-2-4-6-12)14-13(17)15-7-9-16-10-8-15/h2-6,11H,7-10H2,1H3,(H,14,17).
What are the key properties of N-(1-phenylethyl)morpholine-4-carbothioamide?
N-(1-phenylethyl)morpholine-4-carbothioamide has a molecular weight of 250.37 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)morpholine-4-carbothioamide is sourced from PubChem (CID 3516950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).