[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]thiourea

C16H15N3S — CID 14699873

IUPAC[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]thiourea
SMILESNC(=S)N/N=C(\C=C\c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15N3S/c17-16(20)19-18-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H,(H3,17,19,20)/b12-11+,18-15+
InChIKeyZYBFBSIRRZYCDS-OBMWWMMPSA-N
MW281.38 g/mol
LogP2.94
Rot. Bonds4

About [(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]thiourea

[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]thiourea (PubChem CID 14699873) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is [(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]thiourea
PubChem CID14699873
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]thiourea
SMILESNC(=S)N/N=C(\C=C\c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15N3S/c17-16(20)19-18-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H,(H3,17,19,20)/b12-11+,18-15+
InChIKeyZYBFBSIRRZYCDS-OBMWWMMPSA-N
XLogP2.94
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.94
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 [(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]thiourea?
The IUPAC name of [(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]thiourea (CID 14699873) is [(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]thiourea?
The canonical SMILES for [(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]thiourea is NC(=S)N/N=C(\C=C\c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]thiourea?
The InChIKey is ZYBFBSIRRZYCDS-OBMWWMMPSA-N. The full InChI is InChI=1S/C16H15N3S/c17-16(20)19-18-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H,(H3,17,19,20)/b12-11+,18-15+.
What are the key properties of [(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]thiourea?
[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]thiourea has a molecular weight of 281.38 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]thiourea is sourced from PubChem (CID 14699873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).