(E)-3-(2,4-dichlorophenyl)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide

C21H22Cl2N3O2S+ — CID 2041498

IUPAC(E)-3-(2,4-dichlorophenyl)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1
InChIInChI=1S/C21H21Cl2N3O2S/c22-17-5-3-16(19(23)13-17)4-8-20(27)25-21(29)24-18-6-1-15(2-7-18)14-26-9-11-28-12-10-26/h1-8,13H,9-12,14H2,(H2,24,25,27,29)/p+1/b8-4+
InChIKeyVRUPBUVZLPMGLT-XBXARRHUSA-O
MW451.40 g/mol
LogP2.93
Rot. Bonds5

About (E)-3-(2,4-dichlorophenyl)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 2041498) has the molecular formula C21H22Cl2N3O2S+ and a molecular weight of 451.40 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID2041498
Molecular FormulaC21H22Cl2N3O2S+
Molecular Weight451.40 g/mol
Exact Mass450.08
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1
InChIInChI=1S/C21H21Cl2N3O2S/c22-17-5-3-16(19(23)13-17)4-8-20(27)25-21(29)24-18-6-1-15(2-7-18)14-26-9-11-28-12-10-26/h1-8,13H,9-12,14H2,(H2,24,25,27,29)/p+1/b8-4+
InChIKeyVRUPBUVZLPMGLT-XBXARRHUSA-O
XLogP2.93
TPSA54.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 1346256
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 6160851
(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide
CID 6184980
3-(2,4-dichlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4264080
N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 1333113
N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 6958040
3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide
CID 4608649
2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4508044
3-(2,4-dichlorophenyl)-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide
CID 3535728
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4927313
3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
CID 1344675
(E)-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethylcarbamothioyl)prop-2-enamide
CID 17100610

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide (CID 2041498) is (E)-3-(2,4-dichlorophenyl)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is VRUPBUVZLPMGLT-XBXARRHUSA-O. The full InChI is InChI=1S/C21H21Cl2N3O2S/c22-17-5-3-16(19(23)13-17)4-8-20(27)25-21(29)24-18-6-1-15(2-7-18)14-26-9-11-28-12-10-26/h1-8,13H,9-12,14H2,(H2,24,25,27,29)/p+1/b8-4+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 451.40 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 2041498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).