1-[[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylthiourea

C20H24Cl2N4OS — CID 3641057

IUPAC1-[[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=CC1=C(N2CCOCC2)C(=Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H24Cl2N4OS/c1-2-23-20(28)25-24-13-16-4-3-15(19(16)26-7-9-27-10-8-26)11-14-5-6-17(21)12-18(14)22/h5-6,11-13H,2-4,7-10H2,1H3,(H2,23,25,28)
InChIKeyHOTXSAVDMWVHFI-UHFFFAOYSA-N
MW439.41 g/mol
LogP4.23
Rot. Bonds5

About 1-[[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylthiourea

1-[[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylthiourea (PubChem CID 3641057) has the molecular formula C20H24Cl2N4OS and a molecular weight of 439.41 g/mol. Its IUPAC name is 1-[[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylthiourea
PubChem CID3641057
Molecular FormulaC20H24Cl2N4OS
Molecular Weight439.41 g/mol
Exact Mass438.10
IUPAC Name1-[[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=CC1=C(N2CCOCC2)C(=Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H24Cl2N4OS/c1-2-23-20(28)25-24-13-16-4-3-15(19(16)26-7-9-27-10-8-26)11-14-5-6-17(21)12-18(14)22/h5-6,11-13H,2-4,7-10H2,1H3,(H2,23,25,28)
InChIKeyHOTXSAVDMWVHFI-UHFFFAOYSA-N
XLogP4.23
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-N-methoxymethanimine
CID 3416103
1-[[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylurea
CID 129432047
ethyl 2-[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-oxoacetate
CID 5098689
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-[(3E)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methanimine
CID 2321936
1-[(Z)-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]-3-phenylthiourea
CID 7041326
1-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 3479357
N-[(E)-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 6905178
1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934130
(3Z)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-yl-N-(3,4,5-trimethoxyphenyl)cyclopentene-1-carboxamide
CID 2308680
2,4-dichloro-N-[(Z)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]benzamide
CID 126114950
3,4-dichloro-N-[(E)-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]aniline
CID 42917264
1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea
CID 126377027

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylthiourea (CID 3641057) is 1-[[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylthiourea is CCNC(=S)NN=CC1=C(N2CCOCC2)C(=Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylthiourea?
The InChIKey is HOTXSAVDMWVHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4OS/c1-2-23-20(28)25-24-13-16-4-3-15(19(16)26-7-9-27-10-8-26)11-14-5-6-17(21)12-18(14)22/h5-6,11-13H,2-4,7-10H2,1H3,(H2,23,25,28).
What are the key properties of 1-[[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylthiourea?
1-[[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylthiourea has a molecular weight of 439.41 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 3641057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).