(E)-3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)prop-2-enamide

C14H15BrN2O2S — CID 1105437

IUPAC(E)-3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NC(=S)N1CCOCC1
InChIInChI=1S/C14H15BrN2O2S/c15-12-4-1-11(2-5-12)3-6-13(18)16-14(20)17-7-9-19-10-8-17/h1-6H,7-10H2,(H,16,18,20)/b6-3+
InChIKeyCGHKSWQKKQSXJW-ZZXKWVIFSA-N
MW355.26 g/mol
LogP2.20
Rot. Bonds2

About (E)-3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)prop-2-enamide

(E)-3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)prop-2-enamide (PubChem CID 1105437) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)prop-2-enamide
PubChem CID1105437
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name(E)-3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NC(=S)N1CCOCC1
InChIInChI=1S/C14H15BrN2O2S/c15-12-4-1-11(2-5-12)3-6-13(18)16-14(20)17-7-9-19-10-8-17/h1-6H,7-10H2,(H,16,18,20)/b6-3+
InChIKeyCGHKSWQKKQSXJW-ZZXKWVIFSA-N
XLogP2.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.20
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'}

Analyze (E)-3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)prop-2-enamide (CID 1105437) is (E)-3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)prop-2-enamide is O=C(/C=C/c1ccc(Br)cc1)NC(=S)N1CCOCC1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)prop-2-enamide?
The InChIKey is CGHKSWQKKQSXJW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c15-12-4-1-11(2-5-12)3-6-13(18)16-14(20)17-7-9-19-10-8-17/h1-6H,7-10H2,(H,16,18,20)/b6-3+.
What are the key properties of (E)-3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)prop-2-enamide?
(E)-3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)prop-2-enamide has a molecular weight of 355.26 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)prop-2-enamide is sourced from PubChem (CID 1105437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).