[(Z)-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enylidene]amino]thiourea

C16H14ClN3S — CID 54768957

IUPAC[(Z)-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enylidene]amino]thiourea
SMILESNC(=S)N/N=C(/C=C/c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3S/c17-14-9-7-13(8-10-14)15(19-20-16(18)21)11-6-12-4-2-1-3-5-12/h1-11H,(H3,18,20,21)/b11-6+,19-15-
InChIKeyWBTWFIPDALFVPX-YVODRVRBSA-N
MW315.83 g/mol
LogP3.59
Rot. Bonds4

About [(Z)-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enylidene]amino]thiourea

[(Z)-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enylidene]amino]thiourea (PubChem CID 54768957) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is [(Z)-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enylidene]amino]thiourea
PubChem CID54768957
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name[(Z)-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enylidene]amino]thiourea
SMILESNC(=S)N/N=C(/C=C/c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3S/c17-14-9-7-13(8-10-14)15(19-20-16(18)21)11-6-12-4-2-1-3-5-12/h1-11H,(H3,18,20,21)/b11-6+,19-15-
InChIKeyWBTWFIPDALFVPX-YVODRVRBSA-N
XLogP3.59
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 53.59
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)-1-(4-chlorophenyl)-3-phenylprop-2-enylidene]amino]thiourea?
The IUPAC name of [(Z)-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enylidene]amino]thiourea (CID 54768957) is [(Z)-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enylidene]amino]thiourea?
The canonical SMILES for [(Z)-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enylidene]amino]thiourea is NC(=S)N/N=C(/C=C/c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [(Z)-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enylidene]amino]thiourea?
The InChIKey is WBTWFIPDALFVPX-YVODRVRBSA-N. The full InChI is InChI=1S/C16H14ClN3S/c17-14-9-7-13(8-10-14)15(19-20-16(18)21)11-6-12-4-2-1-3-5-12/h1-11H,(H3,18,20,21)/b11-6+,19-15-.
What are the key properties of [(Z)-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enylidene]amino]thiourea?
[(Z)-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enylidene]amino]thiourea has a molecular weight of 315.83 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enylidene]amino]thiourea is sourced from PubChem (CID 54768957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).