[(Z)-[(E)-3-(2-bromophenyl)-1-phenylprop-2-enylidene]amino]thiourea

C16H14BrN3S — CID 54772086

IUPAC[(Z)-[(E)-3-(2-bromophenyl)-1-phenylprop-2-enylidene]amino]thiourea
SMILESNC(=S)N/N=C(/C=C/c1ccccc1Br)c1ccccc1
InChIInChI=1S/C16H14BrN3S/c17-14-9-5-4-6-12(14)10-11-15(19-20-16(18)21)13-7-2-1-3-8-13/h1-11H,(H3,18,20,21)/b11-10+,19-15-
InChIKeyPYEJINQLXNJQOF-WYNJXFTKSA-N
MW360.28 g/mol
LogP3.70
Rot. Bonds4

About [(Z)-[(E)-3-(2-bromophenyl)-1-phenylprop-2-enylidene]amino]thiourea

[(Z)-[(E)-3-(2-bromophenyl)-1-phenylprop-2-enylidene]amino]thiourea (PubChem CID 54772086) has the molecular formula C16H14BrN3S and a molecular weight of 360.28 g/mol. Its IUPAC name is [(Z)-[(E)-3-(2-bromophenyl)-1-phenylprop-2-enylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[(E)-3-(2-bromophenyl)-1-phenylprop-2-enylidene]amino]thiourea
PubChem CID54772086
Molecular FormulaC16H14BrN3S
Molecular Weight360.28 g/mol
Exact Mass359.01
IUPAC Name[(Z)-[(E)-3-(2-bromophenyl)-1-phenylprop-2-enylidene]amino]thiourea
SMILESNC(=S)N/N=C(/C=C/c1ccccc1Br)c1ccccc1
InChIInChI=1S/C16H14BrN3S/c17-14-9-5-4-6-12(14)10-11-15(19-20-16(18)21)13-7-2-1-3-8-13/h1-11H,(H3,18,20,21)/b11-10+,19-15-
InChIKeyPYEJINQLXNJQOF-WYNJXFTKSA-N
XLogP3.70
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 53.70
H-Bond Donors ≤ 52
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 [(Z)-[(E)-3-(2-bromophenyl)-1-phenylprop-2-enylidene]amino]thiourea?
The IUPAC name of [(Z)-[(E)-3-(2-bromophenyl)-1-phenylprop-2-enylidene]amino]thiourea (CID 54772086) is [(Z)-[(E)-3-(2-bromophenyl)-1-phenylprop-2-enylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[(E)-3-(2-bromophenyl)-1-phenylprop-2-enylidene]amino]thiourea?
The canonical SMILES for [(Z)-[(E)-3-(2-bromophenyl)-1-phenylprop-2-enylidene]amino]thiourea is NC(=S)N/N=C(/C=C/c1ccccc1Br)c1ccccc1.
What is the InChIKey of [(Z)-[(E)-3-(2-bromophenyl)-1-phenylprop-2-enylidene]amino]thiourea?
The InChIKey is PYEJINQLXNJQOF-WYNJXFTKSA-N. The full InChI is InChI=1S/C16H14BrN3S/c17-14-9-5-4-6-12(14)10-11-15(19-20-16(18)21)13-7-2-1-3-8-13/h1-11H,(H3,18,20,21)/b11-10+,19-15-.
What are the key properties of [(Z)-[(E)-3-(2-bromophenyl)-1-phenylprop-2-enylidene]amino]thiourea?
[(Z)-[(E)-3-(2-bromophenyl)-1-phenylprop-2-enylidene]amino]thiourea has a molecular weight of 360.28 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(E)-3-(2-bromophenyl)-1-phenylprop-2-enylidene]amino]thiourea is sourced from PubChem (CID 54772086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).