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

C21H19N3OS — CID 2402408

IUPAC1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea
SMILESS=C(NCc1ccccc1)NN=Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H19N3OS/c26-21(22-15-17-8-3-1-4-9-17)24-23-16-18-10-7-13-20(14-18)25-19-11-5-2-6-12-19/h1-14,16H,15H2,(H2,22,24,26)
InChIKeyYQPCHASEARRAST-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.48
Rot. Bonds6

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

1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea (PubChem CID 2402408) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea
PubChem CID2402408
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea
SMILESS=C(NCc1ccccc1)NN=Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H19N3OS/c26-21(22-15-17-8-3-1-4-9-17)24-23-16-18-10-7-13-20(14-18)25-19-11-5-2-6-12-19/h1-14,16H,15H2,(H2,22,24,26)
InChIKeyYQPCHASEARRAST-UHFFFAOYSA-N
XLogP4.48
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.48
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-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 1348293
1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
CID 112538696
1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110340728
1-(2-morpholin-4-ylethyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 7934173
1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 7934021
1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 4593913
1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
CID 6310249
1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 9411414
1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea
CID 1209467
1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948
1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
CID 110533559

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea (CID 2402408) is 1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea is S=C(NCc1ccccc1)NN=Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea?
The InChIKey is YQPCHASEARRAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c26-21(22-15-17-8-3-1-4-9-17)24-23-16-18-10-7-13-20(14-18)25-19-11-5-2-6-12-19/h1-14,16H,15H2,(H2,22,24,26).
What are the key properties of 1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea?
1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea has a molecular weight of 361.47 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 2402408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).