1-[(Z)-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]-3-phenylthiourea

C24H26N4OS — CID 7041326

IUPAC1-[(Z)-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C\C1=C(N2CCOCC2)C(=Cc2ccccc2)CC1)Nc1ccccc1
InChIInChI=1S/C24H26N4OS/c30-24(26-22-9-5-2-6-10-22)27-25-18-21-12-11-20(17-19-7-3-1-4-8-19)23(21)28-13-15-29-16-14-28/h1-10,17-18H,11-16H2,(H2,26,27,30)/b20-17?,25-18-
InChIKeyJRXYMFCPDUEWIP-VQGLBUMXSA-N
MW418.57 g/mol
LogP4.42
Rot. Bonds5

About 1-[(Z)-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]-3-phenylthiourea

1-[(Z)-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]-3-phenylthiourea (PubChem CID 7041326) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 1-[(Z)-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(Z)-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]-3-phenylthiourea
PubChem CID7041326
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name1-[(Z)-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C\C1=C(N2CCOCC2)C(=Cc2ccccc2)CC1)Nc1ccccc1
InChIInChI=1S/C24H26N4OS/c30-24(26-22-9-5-2-6-10-22)27-25-18-21-12-11-20(17-19-7-3-1-4-8-19)23(21)28-13-15-29-16-14-28/h1-10,17-18H,11-16H2,(H2,26,27,30)/b20-17?,25-18-
InChIKeyJRXYMFCPDUEWIP-VQGLBUMXSA-N
XLogP4.42
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.42
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-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)-N-[(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]methanimine
CID 4829730
N-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-2-bromobenzamide
CID 6899054
N-[(Z)-[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]benzenesulfonamide
CID 6158019
N-[(Z)-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]-2-(2-oxo-1-pyridinyl)acetamide
CID 8883664
3-[(2Z)-2-[(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135820831
1-[[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylurea
CID 129432047
N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 131674302
1-[[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylthiourea
CID 3641057
N-(4-benzhydrylpiperazin-1-yl)-1-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methanimine
CID 84583005
2-methyl-N-[(E)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylideneamino]furan-3-carboxamide
CID 6901099
N-[(E)-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 6905178
N-[[3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylidene]hydroxylamine
CID 23876396

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(Z)-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]-3-phenylthiourea (CID 7041326) is 1-[(Z)-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(Z)-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(Z)-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]-3-phenylthiourea is S=C(N/N=C\C1=C(N2CCOCC2)C(=Cc2ccccc2)CC1)Nc1ccccc1.
What is the InChIKey of 1-[(Z)-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]-3-phenylthiourea?
The InChIKey is JRXYMFCPDUEWIP-VQGLBUMXSA-N. The full InChI is InChI=1S/C24H26N4OS/c30-24(26-22-9-5-2-6-10-22)27-25-18-21-12-11-20(17-19-7-3-1-4-8-19)23(21)28-13-15-29-16-14-28/h1-10,17-18H,11-16H2,(H2,26,27,30)/b20-17?,25-18-.
What are the key properties of 1-[(Z)-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]-3-phenylthiourea?
1-[(Z)-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]-3-phenylthiourea has a molecular weight of 418.57 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 7041326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).