1-(2-chlorophenyl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea

C14H11ClFN3S — CID 6903351

IUPAC1-(2-chlorophenyl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea
SMILESFc1cccc(/C=N/NC(=S)Nc2ccccc2Cl)c1
InChIInChI=1S/C14H11ClFN3S/c15-12-6-1-2-7-13(12)18-14(20)19-17-9-10-4-3-5-11(16)8-10/h1-9H,(H2,18,19,20)/b17-9+
InChIKeyUPICNCXVCNWBJJ-RQZCQDPDSA-N
MW307.78 g/mol
LogP3.80
Rot. Bonds3

About 1-(2-chlorophenyl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea

1-(2-chlorophenyl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea (PubChem CID 6903351) has the molecular formula C14H11ClFN3S and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea
PubChem CID6903351
Molecular FormulaC14H11ClFN3S
Molecular Weight307.78 g/mol
Exact Mass307.03
IUPAC Name1-(2-chlorophenyl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea
SMILESFc1cccc(/C=N/NC(=S)Nc2ccccc2Cl)c1
InChIInChI=1S/C14H11ClFN3S/c15-12-6-1-2-7-13(12)18-14(20)19-17-9-10-4-3-5-11(16)8-10/h1-9H,(H2,18,19,20)/b17-9+
InChIKeyUPICNCXVCNWBJJ-RQZCQDPDSA-N
XLogP3.80
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.80
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 1-(2-chlorophenyl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea (CID 6903351) is 1-(2-chlorophenyl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea is Fc1cccc(/C=N/NC(=S)Nc2ccccc2Cl)c1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea?
The InChIKey is UPICNCXVCNWBJJ-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H11ClFN3S/c15-12-6-1-2-7-13(12)18-14(20)19-17-9-10-4-3-5-11(16)8-10/h1-9H,(H2,18,19,20)/b17-9+.
What are the key properties of 1-(2-chlorophenyl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea?
1-(2-chlorophenyl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea has a molecular weight of 307.78 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 6903351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).