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

C21H27N4O2S+ — CID 9411414

IUPAC1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
SMILESS=C(NCCC[NH+]1CCOCC1)N/N=C\c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H26N4O2S/c28-21(22-10-5-11-25-12-14-26-15-13-25)24-23-17-18-6-4-9-20(16-18)27-19-7-2-1-3-8-19/h1-4,6-9,16-17H,5,10-15H2,(H2,22,24,28)/p+1/b23-17-
InChIKeyJFPCZAULUHOLKV-QJOMJCCJSA-O
MW399.54 g/mol
LogP1.58
Rot. Bonds8

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

1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea (PubChem CID 9411414) has the molecular formula C21H27N4O2S+ and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
PubChem CID9411414
Molecular FormulaC21H27N4O2S+
Molecular Weight399.54 g/mol
Exact Mass399.18
IUPAC Name1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
SMILESS=C(NCCC[NH+]1CCOCC1)N/N=C\c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H26N4O2S/c28-21(22-10-5-11-25-12-14-26-15-13-25)24-23-17-18-6-4-9-20(16-18)27-19-7-2-1-3-8-19/h1-4,6-9,16-17H,5,10-15H2,(H2,22,24,28)/p+1/b23-17-
InChIKeyJFPCZAULUHOLKV-QJOMJCCJSA-O
XLogP1.58
TPSA59.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.58
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'}

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Related Compounds

1-(2-morpholin-4-ylethyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 7934173
1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 9411481
1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea
CID 2402408
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135852452
1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 9411301
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934124
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135849463
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8002045
1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 7934021
1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
CID 6041187
1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934130
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea (CID 9411414) is 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea is S=C(NCCC[NH+]1CCOCC1)N/N=C\c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea?
The InChIKey is JFPCZAULUHOLKV-QJOMJCCJSA-O. The full InChI is InChI=1S/C21H26N4O2S/c28-21(22-10-5-11-25-12-14-26-15-13-25)24-23-17-18-6-4-9-20(16-18)27-19-7-2-1-3-8-19/h1-4,6-9,16-17H,5,10-15H2,(H2,22,24,28)/p+1/b23-17-.
What are the key properties of 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea?
1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea has a molecular weight of 399.54 g/mol, XLogP of 1.58, 8 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)-(3-phenoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 9411414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).