[(E)-[1-(4-chlorophenyl)-2-phenoxyethylidene]amino]thiourea

C15H14ClN3OS — CID 155536601

IUPAC[(E)-[1-(4-chlorophenyl)-2-phenoxyethylidene]amino]thiourea
SMILESNC(=S)N/N=C(/COc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN3OS/c16-12-8-6-11(7-9-12)14(18-19-15(17)21)10-20-13-4-2-1-3-5-13/h1-9H,10H2,(H3,17,19,21)/b18-14-
InChIKeyRFURXVJAYZXSEX-JXAWBTAJSA-N
MW319.82 g/mol
LogP2.96
Rot. Bonds5

About [(E)-[1-(4-chlorophenyl)-2-phenoxyethylidene]amino]thiourea

[(E)-[1-(4-chlorophenyl)-2-phenoxyethylidene]amino]thiourea (PubChem CID 155536601) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is [(E)-[1-(4-chlorophenyl)-2-phenoxyethylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[1-(4-chlorophenyl)-2-phenoxyethylidene]amino]thiourea
PubChem CID155536601
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name[(E)-[1-(4-chlorophenyl)-2-phenoxyethylidene]amino]thiourea
SMILESNC(=S)N/N=C(/COc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN3OS/c16-12-8-6-11(7-9-12)14(18-19-15(17)21)10-20-13-4-2-1-3-5-13/h1-9H,10H2,(H3,17,19,21)/b18-14-
InChIKeyRFURXVJAYZXSEX-JXAWBTAJSA-N
XLogP2.96
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 52.96
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 [(E)-[1-(4-chlorophenyl)-2-phenoxyethylidene]amino]thiourea?
The IUPAC name of [(E)-[1-(4-chlorophenyl)-2-phenoxyethylidene]amino]thiourea (CID 155536601) is [(E)-[1-(4-chlorophenyl)-2-phenoxyethylidene]amino]thiourea.
What is the SMILES notation for [(E)-[1-(4-chlorophenyl)-2-phenoxyethylidene]amino]thiourea?
The canonical SMILES for [(E)-[1-(4-chlorophenyl)-2-phenoxyethylidene]amino]thiourea is NC(=S)N/N=C(/COc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [(E)-[1-(4-chlorophenyl)-2-phenoxyethylidene]amino]thiourea?
The InChIKey is RFURXVJAYZXSEX-JXAWBTAJSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c16-12-8-6-11(7-9-12)14(18-19-15(17)21)10-20-13-4-2-1-3-5-13/h1-9H,10H2,(H3,17,19,21)/b18-14-.
What are the key properties of [(E)-[1-(4-chlorophenyl)-2-phenoxyethylidene]amino]thiourea?
[(E)-[1-(4-chlorophenyl)-2-phenoxyethylidene]amino]thiourea has a molecular weight of 319.82 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(4-chlorophenyl)-2-phenoxyethylidene]amino]thiourea is sourced from PubChem (CID 155536601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).