(E)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3-phenylprop-2-enamide

C20H20ClN3O2S — CID 1367645

IUPAC(E)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C20H20ClN3O2S/c21-17-14-16(7-8-18(17)24-10-12-26-13-11-24)22-20(27)23-19(25)9-6-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H2,22,23,25,27)/b9-6+
InChIKeyATWDFEJHNNGEBG-RMKNXTFCSA-N
MW401.92 g/mol
LogP3.70
Rot. Bonds4

About (E)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 1367645) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is (E)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID1367645
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name(E)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C20H20ClN3O2S/c21-17-14-16(7-8-18(17)24-10-12-26-13-11-24)22-20(27)23-19(25)9-6-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H2,22,23,25,27)/b9-6+
InChIKeyATWDFEJHNNGEBG-RMKNXTFCSA-N
XLogP3.70
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3-phenylprop-2-enamide (CID 1367645) is (E)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1.
What is the InChIKey of (E)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is ATWDFEJHNNGEBG-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c21-17-14-16(7-8-18(17)24-10-12-26-13-11-24)22-20(27)23-19(25)9-6-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H2,22,23,25,27)/b9-6+.
What are the key properties of (E)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 401.92 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 1367645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).