1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea

C17H16N4OS — CID 9216612

IUPAC1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
SMILESN#CCOc1ccc(/C=N\NC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C17H16N4OS/c18-10-11-22-16-8-6-15(7-9-16)13-20-21-17(23)19-12-14-4-2-1-3-5-14/h1-9,13H,11-12H2,(H2,19,21,23)/b20-13-
InChIKeyKDANISHSLVFYIQ-MOSHPQCFSA-N
MW324.41 g/mol
LogP2.59
Rot. Bonds6

About 1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea

1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea (PubChem CID 9216612) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
PubChem CID9216612
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
SMILESN#CCOc1ccc(/C=N\NC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C17H16N4OS/c18-10-11-22-16-8-6-15(7-9-16)13-20-21-17(23)19-12-14-4-2-1-3-5-14/h1-9,13H,11-12H2,(H2,19,21,23)/b20-13-
InChIKeyKDANISHSLVFYIQ-MOSHPQCFSA-N
XLogP2.59
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 4593913
1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3284974
1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 9216342
1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110339669
1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176421
1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 9216862
1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 1348293
1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea
CID 6307484
4-(benzylsulfanylmethyl)-N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]benzamide
CID 5345894
1-benzyl-3-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea
CID 5410280
1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea
CID 2402408
1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
CID 6310249

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea (CID 9216612) is 1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea is N#CCOc1ccc(/C=N\NC(=S)NCc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea?
The InChIKey is KDANISHSLVFYIQ-MOSHPQCFSA-N. The full InChI is InChI=1S/C17H16N4OS/c18-10-11-22-16-8-6-15(7-9-16)13-20-21-17(23)19-12-14-4-2-1-3-5-14/h1-9,13H,11-12H2,(H2,19,21,23)/b20-13-.
What are the key properties of 1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea?
1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea has a molecular weight of 324.41 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 9216612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).