1,3-diphenyl-1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea

C21H16F3N3S — CID 10524960

IUPAC1,3-diphenyl-1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESFC(F)(F)c1ccc(/C=N/N(C(=S)Nc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H16F3N3S/c22-21(23,24)17-13-11-16(12-14-17)15-25-27(19-9-5-2-6-10-19)20(28)26-18-7-3-1-4-8-18/h1-15H,(H,26,28)/b25-15+
InChIKeyMDWJDWDKSOFISH-MFKUBSTISA-N
MW399.44 g/mol
LogP5.94
Rot. Bonds4

About 1,3-diphenyl-1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea

1,3-diphenyl-1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea (PubChem CID 10524960) has the molecular formula C21H16F3N3S and a molecular weight of 399.44 g/mol. Its IUPAC name is 1,3-diphenyl-1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1,3-diphenyl-1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
PubChem CID10524960
Molecular FormulaC21H16F3N3S
Molecular Weight399.44 g/mol
Exact Mass399.10
IUPAC Name1,3-diphenyl-1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESFC(F)(F)c1ccc(/C=N/N(C(=S)Nc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H16F3N3S/c22-21(23,24)17-13-11-16(12-14-17)15-25-27(19-9-5-2-6-10-19)20(28)26-18-7-3-1-4-8-18/h1-15H,(H,26,28)/b25-15+
InChIKeyMDWJDWDKSOFISH-MFKUBSTISA-N
XLogP5.94
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,3-diphenyl-1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of 1,3-diphenyl-1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea (CID 10524960) is 1,3-diphenyl-1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1,3-diphenyl-1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1,3-diphenyl-1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea is FC(F)(F)c1ccc(/C=N/N(C(=S)Nc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,3-diphenyl-1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The InChIKey is MDWJDWDKSOFISH-MFKUBSTISA-N. The full InChI is InChI=1S/C21H16F3N3S/c22-21(23,24)17-13-11-16(12-14-17)15-25-27(19-9-5-2-6-10-19)20(28)26-18-7-3-1-4-8-18/h1-15H,(H,26,28)/b25-15+.
What are the key properties of 1,3-diphenyl-1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
1,3-diphenyl-1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea has a molecular weight of 399.44 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 10524960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).