1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea

C16H15BrFN3OS — CID 9176236

IUPAC1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C\c2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H15BrFN3OS/c1-22-14-6-2-11(3-7-14)9-19-16(23)21-20-10-12-4-5-13(17)8-15(12)18/h2-8,10H,9H2,1H3,(H2,19,21,23)/b20-10-
InChIKeyKXBJLWUOECUHDR-JMIUGGIZSA-N
MW396.29 g/mol
LogP3.60
Rot. Bonds5

About 1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea

1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 9176236) has the molecular formula C16H15BrFN3OS and a molecular weight of 396.29 g/mol. Its IUPAC name is 1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID9176236
Molecular FormulaC16H15BrFN3OS
Molecular Weight396.29 g/mol
Exact Mass395.01
IUPAC Name1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C\c2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H15BrFN3OS/c1-22-14-6-2-11(3-7-14)9-19-16(23)21-20-10-12-4-5-13(17)8-15(12)18/h2-8,10H,9H2,1H3,(H2,19,21,23)/b20-10-
InChIKeyKXBJLWUOECUHDR-JMIUGGIZSA-N
XLogP3.60
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.60
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 1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea (CID 9176236) is 1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)N/N=C\c2ccc(Br)cc2F)cc1.
What is the InChIKey of 1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is KXBJLWUOECUHDR-JMIUGGIZSA-N. The full InChI is InChI=1S/C16H15BrFN3OS/c1-22-14-6-2-11(3-7-14)9-19-16(23)21-20-10-12-4-5-13(17)8-15(12)18/h2-8,10H,9H2,1H3,(H2,19,21,23)/b20-10-.
What are the key properties of 1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 396.29 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 9176236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).