methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate

C19H28N4O3S — CID 9043037

IUPACmethyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N/N=C\c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C19H28N4O3S/c1-25-18(24)5-3-2-4-10-20-19(27)22-21-15-16-6-8-17(9-7-16)23-11-13-26-14-12-23/h6-9,15H,2-5,10-14H2,1H3,(H2,20,22,27)/b21-15-
InChIKeyFAUQODWFRZIPEM-QNGOZBTKSA-N
MW392.53 g/mol
LogP2.05
Rot. Bonds9

About methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate

methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate (PubChem CID 9043037) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate
PubChem CID9043037
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Namemethyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N/N=C\c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C19H28N4O3S/c1-25-18(24)5-3-2-4-10-20-19(27)22-21-15-16-6-8-17(9-7-16)23-11-13-26-14-12-23/h6-9,15H,2-5,10-14H2,1H3,(H2,20,22,27)/b21-15-
InChIKeyFAUQODWFRZIPEM-QNGOZBTKSA-N
XLogP2.05
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate with MolForge

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Related Compounds

methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350345
methyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate
CID 23976256
methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350453
1-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 3479357
methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350338
1,3-bis[(E)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 6905503
methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 135788193
methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate
CID 11940944
methyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350470
1-(2,6-dimethylphenyl)-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 7930417
[(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 957717
methyl 3-(4-morpholin-4-ylanilino)propanoate
CID 63180474

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate (CID 9043037) is methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate is COC(=O)CCCCCNC(=S)N/N=C\c1ccc(N2CCOCC2)cc1.
What is the InChIKey of methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate?
The InChIKey is FAUQODWFRZIPEM-QNGOZBTKSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-25-18(24)5-3-2-4-10-20-19(27)22-21-15-16-6-8-17(9-7-16)23-11-13-26-14-12-23/h6-9,15H,2-5,10-14H2,1H3,(H2,20,22,27)/b21-15-.
What are the key properties of methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate?
methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate has a molecular weight of 392.53 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate is sourced from PubChem (CID 9043037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).