(E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C17H21N3O4S2 — CID 2421551

IUPAC(E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)NC1CC1
InChIInChI=1S/C17H21N3O4S2/c21-16(19-17(25)18-14-4-5-14)8-3-13-1-6-15(7-2-13)26(22,23)20-9-11-24-12-10-20/h1-3,6-8,14H,4-5,9-12H2,(H2,18,19,21,25)/b8-3+
InChIKeyILOUTDVRJMXETD-FPYGCLRLSA-N
MW395.51 g/mol
LogP0.87
Rot. Bonds5

About (E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

(E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 2421551) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID2421551
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Name(E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)NC1CC1
InChIInChI=1S/C17H21N3O4S2/c21-16(19-17(25)18-14-4-5-14)8-3-13-1-6-15(7-2-13)26(22,23)20-9-11-24-12-10-20/h1-3,6-8,14H,4-5,9-12H2,(H2,18,19,21,25)/b8-3+
InChIKeyILOUTDVRJMXETD-FPYGCLRLSA-N
XLogP0.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(methylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2421567
(E)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2370855
(E)-3-(4-ethoxyphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 17227407
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 2336227
3-(4-morpholin-4-ylsulfonylphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 4283211
N-butyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 78780527
N-(3-methylbutyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 78288601
N-(4-chlorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71904513
N-(2,6-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 76859964
(E)-N-(4-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2664919
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9300050
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6008893

Frequently Asked Questions

What is the IUPAC name of (E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 2421551) is (E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)NC1CC1.
What is the InChIKey of (E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is ILOUTDVRJMXETD-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c21-16(19-17(25)18-14-4-5-14)8-3-13-1-6-15(7-2-13)26(22,23)20-9-11-24-12-10-20/h1-3,6-8,14H,4-5,9-12H2,(H2,18,19,21,25)/b8-3+.
What are the key properties of (E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 395.51 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 2421551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).