(E)-N-(morpholin-4-ylcarbamothioyl)-3-(4-propan-2-ylphenyl)prop-2-enamide

C17H23N3O2S — CID 840359

IUPAC(E)-N-(morpholin-4-ylcarbamothioyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)NC(=S)NN2CCOCC2)cc1
InChIInChI=1S/C17H23N3O2S/c1-13(2)15-6-3-14(4-7-15)5-8-16(21)18-17(23)19-20-9-11-22-12-10-20/h3-8,13H,9-12H2,1-2H3,(H2,18,19,21,23)/b8-5+
InChIKeyYQTMUUXJZHWNHH-VMPITWQZSA-N
MW333.46 g/mol
LogP2.06
Rot. Bonds4

About (E)-N-(morpholin-4-ylcarbamothioyl)-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-(morpholin-4-ylcarbamothioyl)-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 840359) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (E)-N-(morpholin-4-ylcarbamothioyl)-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(morpholin-4-ylcarbamothioyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID840359
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(E)-N-(morpholin-4-ylcarbamothioyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)NC(=S)NN2CCOCC2)cc1
InChIInChI=1S/C17H23N3O2S/c1-13(2)15-6-3-14(4-7-15)5-8-16(21)18-17(23)19-20-9-11-22-12-10-20/h3-8,13H,9-12H2,1-2H3,(H2,18,19,21,23)/b8-5+
InChIKeyYQTMUUXJZHWNHH-VMPITWQZSA-N
XLogP2.06
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.06
H-Bond Donors ≤ 52
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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Related Compounds

(E)-N-(morpholin-4-ylcarbamothioyl)-3-phenylprop-2-enamide
CID 31196599
(E)-N-(methylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2421567
(E)-3-(4-chlorophenyl)-N-[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]prop-2-enamide
CID 35576965
(E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22777662
(E)-3-(4-bromophenyl)-N-morpholin-4-ylprop-2-enamide
CID 903165
(E)-N-(2-morpholin-4-ylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1291388
3-(4-methoxyphenyl)-N-morpholin-4-ylprop-2-enamide
CID 5104066
(E)-3-(4-methoxyphenyl)-N-morpholin-4-ylprop-2-enamide
CID 6271180
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1299885
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 45006533
3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 3271837
(Z)-N-[(2R)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005654

Frequently Asked Questions

What is the IUPAC name of (E)-N-(morpholin-4-ylcarbamothioyl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(morpholin-4-ylcarbamothioyl)-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 840359) is (E)-N-(morpholin-4-ylcarbamothioyl)-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(morpholin-4-ylcarbamothioyl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(morpholin-4-ylcarbamothioyl)-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(/C=C/C(=O)NC(=S)NN2CCOCC2)cc1.
What is the InChIKey of (E)-N-(morpholin-4-ylcarbamothioyl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is YQTMUUXJZHWNHH-VMPITWQZSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-13(2)15-6-3-14(4-7-15)5-8-16(21)18-17(23)19-20-9-11-22-12-10-20/h3-8,13H,9-12H2,1-2H3,(H2,18,19,21,23)/b8-5+.
What are the key properties of (E)-N-(morpholin-4-ylcarbamothioyl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-(morpholin-4-ylcarbamothioyl)-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 333.46 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(morpholin-4-ylcarbamothioyl)-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 840359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).