3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide

C21H23N3O3S — CID 3468232

IUPAC3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H23N3O3S/c1-26-19-9-2-16(3-10-19)4-11-20(25)23-21(28)22-17-5-7-18(8-6-17)24-12-14-27-15-13-24/h2-11H,12-15H2,1H3,(H2,22,23,25,28)
InChIKeyICXWIVJGTFLVCY-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.06
Rot. Bonds5

About 3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide

3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 3468232) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide
PubChem CID3468232
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H23N3O3S/c1-26-19-9-2-16(3-10-19)4-11-20(25)23-21(28)22-17-5-7-18(8-6-17)24-12-14-27-15-13-24/h2-11H,12-15H2,1H3,(H2,22,23,25,28)
InChIKeyICXWIVJGTFLVCY-UHFFFAOYSA-N
XLogP3.06
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3711977
(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
CID 17116375
(E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17116358
methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1040452
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 45006533
(E)-3-(4-ethoxyphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 17227407
(E)-3-(3,4-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 1107601
(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6211762
3-(4-chlorophenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 878244
(E)-3-(4-methoxyphenyl)-N-morpholin-4-ylprop-2-enamide
CID 6271180
3-(4-methoxyphenyl)-N-morpholin-4-ylprop-2-enamide
CID 5104066
(E)-1-(6-methoxynaphthalen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 7947303

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide (CID 3468232) is 3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide is COc1ccc(C=CC(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is ICXWIVJGTFLVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-26-19-9-2-16(3-10-19)4-11-20(25)23-21(28)22-17-5-7-18(8-6-17)24-12-14-27-15-13-24/h2-11H,12-15H2,1H3,(H2,22,23,25,28).
What are the key properties of 3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide?
3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 397.50 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3468232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).