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

C15H19N3O4S2 — CID 2421567

IUPAC(E)-N-(methylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCNC(=S)NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C15H19N3O4S2/c1-16-15(23)17-14(19)7-4-12-2-5-13(6-3-12)24(20,21)18-8-10-22-11-9-18/h2-7H,8-11H2,1H3,(H2,16,17,19,23)/b7-4+
InChIKeyBNGRQODGVQTLLN-QPJJXVBHSA-N
MW369.47 g/mol
LogP0.34
Rot. Bonds4

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

(E)-N-(methylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 2421567) has the molecular formula C15H19N3O4S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is (E)-N-(methylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(methylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID2421567
Molecular FormulaC15H19N3O4S2
Molecular Weight369.47 g/mol
Exact Mass369.08
IUPAC Name(E)-N-(methylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCNC(=S)NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C15H19N3O4S2/c1-16-15(23)17-14(19)7-4-12-2-5-13(6-3-12)24(20,21)18-8-10-22-11-9-18/h2-7H,8-11H2,1H3,(H2,16,17,19,23)/b7-4+
InChIKeyBNGRQODGVQTLLN-QPJJXVBHSA-N
XLogP0.34
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 50.34
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-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2421551
(E)-3-(4-ethoxyphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 17227407
(E)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2370855
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
(E)-N-(4-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2664919
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6008893
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9300050
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
propan-2-yl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]propanoate
CID 55440480
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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(methylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(methylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 2421567) is (E)-N-(methylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(methylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(methylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is CNC(=S)NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of (E)-N-(methylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is BNGRQODGVQTLLN-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H19N3O4S2/c1-16-15(23)17-14(19)7-4-12-2-5-13(6-3-12)24(20,21)18-8-10-22-11-9-18/h2-7H,8-11H2,1H3,(H2,16,17,19,23)/b7-4+.
What are the key properties of (E)-N-(methylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-N-(methylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 369.47 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(methylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 2421567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).