(E)-3-phenyl-N-(thiomorpholine-4-carbothioyl)prop-2-enamide

C14H16N2OS2 — CID 812582

IUPAC(E)-3-phenyl-N-(thiomorpholine-4-carbothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)N1CCSCC1
InChIInChI=1S/C14H16N2OS2/c17-13(7-6-12-4-2-1-3-5-12)15-14(18)16-8-10-19-11-9-16/h1-7H,8-11H2,(H,15,17,18)/b7-6+
InChIKeyALVIZRMHYXRSAX-VOTSOKGWSA-N
MW292.43 g/mol
LogP2.15
Rot. Bonds2

About (E)-3-phenyl-N-(thiomorpholine-4-carbothioyl)prop-2-enamide

(E)-3-phenyl-N-(thiomorpholine-4-carbothioyl)prop-2-enamide (PubChem CID 812582) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is (E)-3-phenyl-N-(thiomorpholine-4-carbothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-(thiomorpholine-4-carbothioyl)prop-2-enamide
PubChem CID812582
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name(E)-3-phenyl-N-(thiomorpholine-4-carbothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)N1CCSCC1
InChIInChI=1S/C14H16N2OS2/c17-13(7-6-12-4-2-1-3-5-12)15-14(18)16-8-10-19-11-9-16/h1-7H,8-11H2,(H,15,17,18)/b7-6+
InChIKeyALVIZRMHYXRSAX-VOTSOKGWSA-N
XLogP2.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-(thiomorpholine-4-carbothioyl)prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-(thiomorpholine-4-carbothioyl)prop-2-enamide (CID 812582) is (E)-3-phenyl-N-(thiomorpholine-4-carbothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-(thiomorpholine-4-carbothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-(thiomorpholine-4-carbothioyl)prop-2-enamide is O=C(/C=C/c1ccccc1)NC(=S)N1CCSCC1.
What is the InChIKey of (E)-3-phenyl-N-(thiomorpholine-4-carbothioyl)prop-2-enamide?
The InChIKey is ALVIZRMHYXRSAX-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H16N2OS2/c17-13(7-6-12-4-2-1-3-5-12)15-14(18)16-8-10-19-11-9-16/h1-7H,8-11H2,(H,15,17,18)/b7-6+.
What are the key properties of (E)-3-phenyl-N-(thiomorpholine-4-carbothioyl)prop-2-enamide?
(E)-3-phenyl-N-(thiomorpholine-4-carbothioyl)prop-2-enamide has a molecular weight of 292.43 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-(thiomorpholine-4-carbothioyl)prop-2-enamide is sourced from PubChem (CID 812582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).