1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea

C22H29N4O2S+ — CID 9411481

IUPAC1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESS=C(NCCC[NH+]1CCOCC1)N/N=C\c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H28N4O2S/c29-22(23-11-4-12-26-13-15-27-16-14-26)25-24-17-19-7-9-21(10-8-19)28-18-20-5-2-1-3-6-20/h1-3,5-10,17H,4,11-16,18H2,(H2,23,25,29)/p+1/b24-17-
InChIKeyLBOFIXNNHVDBLY-ULJHMMPZSA-O
MW413.57 g/mol
LogP1.37
Rot. Bonds9

About 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea

1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea (PubChem CID 9411481) has the molecular formula C22H29N4O2S+ and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
PubChem CID9411481
Molecular FormulaC22H29N4O2S+
Molecular Weight413.57 g/mol
Exact Mass413.20
IUPAC Name1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESS=C(NCCC[NH+]1CCOCC1)N/N=C\c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H28N4O2S/c29-22(23-11-4-12-26-13-15-27-16-14-26)25-24-17-19-7-9-21(10-8-19)28-18-20-5-2-1-3-6-20/h1-3,5-10,17H,4,11-16,18H2,(H2,23,25,29)/p+1/b24-17-
InChIKeyLBOFIXNNHVDBLY-ULJHMMPZSA-O
XLogP1.37
TPSA59.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 9411414
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934124
1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110339669
N,N'-bis[(4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3730577
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135852452
1-(4-fluorophenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4200590
1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7933527
1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 9411301
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135849463
1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 5201586
1-(2-phenylethyl)-3-[(Z)-[4-[(Z)-(2-phenylethylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 6146871
1-hydroxy-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]urea
CID 101171447

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea (CID 9411481) is 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea is S=C(NCCC[NH+]1CCOCC1)N/N=C\c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea?
The InChIKey is LBOFIXNNHVDBLY-ULJHMMPZSA-O. The full InChI is InChI=1S/C22H28N4O2S/c29-22(23-11-4-12-26-13-15-27-16-14-26)25-24-17-19-7-9-21(10-8-19)28-18-20-5-2-1-3-6-20/h1-3,5-10,17H,4,11-16,18H2,(H2,23,25,29)/p+1/b24-17-.
What are the key properties of 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea?
1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea has a molecular weight of 413.57 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 9411481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).