1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea

C22H21N3OS — CID 1348293

IUPAC1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESS=C(NCc1ccccc1)NN=Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C22H21N3OS/c27-22(23-15-18-8-3-1-4-9-18)25-24-16-20-12-7-13-21(14-20)26-17-19-10-5-2-6-11-19/h1-14,16H,15,17H2,(H2,23,25,27)
InChIKeyQMRILPKTKJOGRE-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.26
Rot. Bonds7

About 1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea

1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea (PubChem CID 1348293) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
PubChem CID1348293
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESS=C(NCc1ccccc1)NN=Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C22H21N3OS/c27-22(23-15-18-8-3-1-4-9-18)25-24-16-20-12-7-13-21(14-20)26-17-19-10-5-2-6-11-19/h1-14,16H,15,17H2,(H2,23,25,27)
InChIKeyQMRILPKTKJOGRE-UHFFFAOYSA-N
XLogP4.26
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110340728
1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea
CID 2402408
1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
CID 112538696
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948
1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 6904284
1-(3-methylphenyl)-3-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 5432034
1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 4230405
1-(2-methoxyphenyl)-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 2394274
2-phenyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 932175
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-N'-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 98079441
1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110339669

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea (CID 1348293) is 1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea is S=C(NCc1ccccc1)NN=Cc1cccc(OCc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea?
The InChIKey is QMRILPKTKJOGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c27-22(23-15-18-8-3-1-4-9-18)25-24-16-20-12-7-13-21(14-20)26-17-19-10-5-2-6-11-19/h1-14,16H,15,17H2,(H2,23,25,27).
What are the key properties of 1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea?
1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea has a molecular weight of 375.50 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 1348293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).