1-[(E)-(4-phenoxyphenyl)methylideneamino]-3-phenylthiourea

C20H17N3OS — CID 56970345

IUPAC1-[(E)-(4-phenoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C/c1ccc(Oc2ccccc2)cc1)Nc1ccccc1
InChIInChI=1S/C20H17N3OS/c25-20(22-17-7-3-1-4-8-17)23-21-15-16-11-13-19(14-12-16)24-18-9-5-2-6-10-18/h1-15H,(H2,22,23,25)/b21-15+
InChIKeyWMISKFAFKSKXGI-RCCKNPSSSA-N
MW347.44 g/mol
LogP4.80
Rot. Bonds5

About 1-[(E)-(4-phenoxyphenyl)methylideneamino]-3-phenylthiourea

1-[(E)-(4-phenoxyphenyl)methylideneamino]-3-phenylthiourea (PubChem CID 56970345) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[(E)-(4-phenoxyphenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(4-phenoxyphenyl)methylideneamino]-3-phenylthiourea
PubChem CID56970345
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name1-[(E)-(4-phenoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C/c1ccc(Oc2ccccc2)cc1)Nc1ccccc1
InChIInChI=1S/C20H17N3OS/c25-20(22-17-7-3-1-4-8-17)23-21-15-16-11-13-19(14-12-16)24-18-9-5-2-6-10-18/h1-15H,(H2,22,23,25)/b21-15+
InChIKeyWMISKFAFKSKXGI-RCCKNPSSSA-N
XLogP4.80
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.80
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-[(E)-(4-phenoxyphenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(4-phenoxyphenyl)methylideneamino]-3-phenylthiourea (CID 56970345) is 1-[(E)-(4-phenoxyphenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(4-phenoxyphenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(4-phenoxyphenyl)methylideneamino]-3-phenylthiourea is S=C(N/N=C/c1ccc(Oc2ccccc2)cc1)Nc1ccccc1.
What is the InChIKey of 1-[(E)-(4-phenoxyphenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is WMISKFAFKSKXGI-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H17N3OS/c25-20(22-17-7-3-1-4-8-17)23-21-15-16-11-13-19(14-12-16)24-18-9-5-2-6-10-18/h1-15H,(H2,22,23,25)/b21-15+.
What are the key properties of 1-[(E)-(4-phenoxyphenyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(4-phenoxyphenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 347.44 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-phenoxyphenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 56970345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).