1-phenyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea

C21H19N3OS — CID 7575251

IUPAC1-phenyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESS=C(N/N=C/c1ccccc1OCc1ccccc1)Nc1ccccc1
InChIInChI=1S/C21H19N3OS/c26-21(23-19-12-5-2-6-13-19)24-22-15-18-11-7-8-14-20(18)25-16-17-9-3-1-4-10-17/h1-15H,16H2,(H2,23,24,26)/b22-15+
InChIKeyTXQHZARCRNLYJQ-PXLXIMEGSA-N
MW361.47 g/mol
LogP4.59
Rot. Bonds6

About 1-phenyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea

1-phenyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea (PubChem CID 7575251) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-phenyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
PubChem CID7575251
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name1-phenyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESS=C(N/N=C/c1ccccc1OCc1ccccc1)Nc1ccccc1
InChIInChI=1S/C21H19N3OS/c26-21(23-19-12-5-2-6-13-19)24-22-15-18-11-7-8-14-20(18)25-16-17-9-3-1-4-10-17/h1-15H,16H2,(H2,23,24,26)/b22-15+
InChIKeyTXQHZARCRNLYJQ-PXLXIMEGSA-N
XLogP4.59
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 ≤ 54.59
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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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-phenyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea (CID 7575251) is 1-phenyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-phenyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-phenyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea is S=C(N/N=C/c1ccccc1OCc1ccccc1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea?
The InChIKey is TXQHZARCRNLYJQ-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H19N3OS/c26-21(23-19-12-5-2-6-13-19)24-22-15-18-11-7-8-14-20(18)25-16-17-9-3-1-4-10-17/h1-15H,16H2,(H2,23,24,26)/b22-15+.
What are the key properties of 1-phenyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea?
1-phenyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea has a molecular weight of 361.47 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 7575251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).