1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea

C16H21N5O2S — CID 9216862

IUPAC1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESN#CCOc1ccc(/C=N\NC(=S)NCCN2CCOCC2)cc1
InChIInChI=1S/C16H21N5O2S/c17-5-10-23-15-3-1-14(2-4-15)13-19-20-16(24)18-6-7-21-8-11-22-12-9-21/h1-4,13H,6-12H2,(H2,18,20,24)/b19-13-
InChIKeyQLQMUKWYCDDUTG-UYRXBGFRSA-N
MW347.44 g/mol
LogP0.72
Rot. Bonds7

About 1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea

1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 9216862) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID9216862
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESN#CCOc1ccc(/C=N\NC(=S)NCCN2CCOCC2)cc1
InChIInChI=1S/C16H21N5O2S/c17-5-10-23-15-3-1-14(2-4-15)13-19-20-16(24)18-6-7-21-8-11-22-12-9-21/h1-4,13H,6-12H2,(H2,18,20,24)/b19-13-
InChIKeyQLQMUKWYCDDUTG-UYRXBGFRSA-N
XLogP0.72
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-(4-fluorophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 6902586
1-[(4-fluorophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 2364737
N'-[(4-butoxyphenyl)methylideneamino]-N-(2-morpholin-4-ylethyl)oxamide
CID 5171028
1-(2-morpholin-4-ylethyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 7934173
1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508469
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135433240
1-[(2-iodophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 2402954
1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411374
1-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508421
1-(2-morpholin-4-ylethyl)-3-[(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 2369734
[[4-(3-morpholin-4-ylpropoxy)phenyl]methylideneamino]urea
CID 168533014
[2-methoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 6251288

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (CID 9216862) is 1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is N#CCOc1ccc(/C=N\NC(=S)NCCN2CCOCC2)cc1.
What is the InChIKey of 1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is QLQMUKWYCDDUTG-UYRXBGFRSA-N. The full InChI is InChI=1S/C16H21N5O2S/c17-5-10-23-15-3-1-14(2-4-15)13-19-20-16(24)18-6-7-21-8-11-22-12-9-21/h1-4,13H,6-12H2,(H2,18,20,24)/b19-13-.
What are the key properties of 1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 347.44 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 9216862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).