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

C15H18N2O2S2 — CID 812598

IUPAC(E)-3-(4-methoxyphenyl)-N-(thiomorpholine-4-carbothioyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)N2CCSCC2)cc1
InChIInChI=1S/C15H18N2O2S2/c1-19-13-5-2-12(3-6-13)4-7-14(18)16-15(20)17-8-10-21-11-9-17/h2-7H,8-11H2,1H3,(H,16,18,20)/b7-4+
InChIKeyADRXJKTYKOIUFX-QPJJXVBHSA-N
MW322.45 g/mol
LogP2.16
Rot. Bonds3

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

(E)-3-(4-methoxyphenyl)-N-(thiomorpholine-4-carbothioyl)prop-2-enamide (PubChem CID 812598) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-(thiomorpholine-4-carbothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-(thiomorpholine-4-carbothioyl)prop-2-enamide
PubChem CID812598
Molecular FormulaC15H18N2O2S2
Molecular Weight322.45 g/mol
Exact Mass322.08
IUPAC Name(E)-3-(4-methoxyphenyl)-N-(thiomorpholine-4-carbothioyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)N2CCSCC2)cc1
InChIInChI=1S/C15H18N2O2S2/c1-19-13-5-2-12(3-6-13)4-7-14(18)16-15(20)17-8-10-21-11-9-17/h2-7H,8-11H2,1H3,(H,16,18,20)/b7-4+
InChIKeyADRXJKTYKOIUFX-QPJJXVBHSA-N
XLogP2.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)-N-(thiomorpholine-4-carbothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-(thiomorpholine-4-carbothioyl)prop-2-enamide (CID 812598) is (E)-3-(4-methoxyphenyl)-N-(thiomorpholine-4-carbothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-(thiomorpholine-4-carbothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-(thiomorpholine-4-carbothioyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)N2CCSCC2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-(thiomorpholine-4-carbothioyl)prop-2-enamide?
The InChIKey is ADRXJKTYKOIUFX-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-19-13-5-2-12(3-6-13)4-7-14(18)16-15(20)17-8-10-21-11-9-17/h2-7H,8-11H2,1H3,(H,16,18,20)/b7-4+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-(thiomorpholine-4-carbothioyl)prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-(thiomorpholine-4-carbothioyl)prop-2-enamide has a molecular weight of 322.45 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-(thiomorpholine-4-carbothioyl)prop-2-enamide is sourced from PubChem (CID 812598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).