[5-bromo-2-[(4-fluorophenyl)methylamino]phenyl]methyl carbamimidothioate

C15H15BrFN3S — CID 138574133

IUPAC[5-bromo-2-[(4-fluorophenyl)methylamino]phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(Br)ccc1NCc1ccc(F)cc1
InChIInChI=1S/C15H15BrFN3S/c16-12-3-6-14(11(7-12)9-21-15(18)19)20-8-10-1-4-13(17)5-2-10/h1-7,20H,8-9H2,(H3,18,19)
InChIKeyOGSTYALKOPFOPH-UHFFFAOYSA-N
MW368.28 g/mol
LogP4.33
Rot. Bonds5

About [5-bromo-2-[(4-fluorophenyl)methylamino]phenyl]methyl carbamimidothioate

[5-bromo-2-[(4-fluorophenyl)methylamino]phenyl]methyl carbamimidothioate (PubChem CID 138574133) has the molecular formula C15H15BrFN3S and a molecular weight of 368.28 g/mol. Its IUPAC name is [5-bromo-2-[(4-fluorophenyl)methylamino]phenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[5-bromo-2-[(4-fluorophenyl)methylamino]phenyl]methyl carbamimidothioate
PubChem CID138574133
Molecular FormulaC15H15BrFN3S
Molecular Weight368.28 g/mol
Exact Mass367.02
IUPAC Name[5-bromo-2-[(4-fluorophenyl)methylamino]phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(Br)ccc1NCc1ccc(F)cc1
InChIInChI=1S/C15H15BrFN3S/c16-12-3-6-14(11(7-12)9-21-15(18)19)20-8-10-1-4-13(17)5-2-10/h1-7,20H,8-9H2,(H3,18,19)
InChIKeyOGSTYALKOPFOPH-UHFFFAOYSA-N
XLogP4.33
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [5-bromo-2-[(4-fluorophenyl)methylamino]phenyl]methyl carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[(4-fluorophenyl)methylamino]phenyl]methyl carbamimidothioate?
The IUPAC name of [5-bromo-2-[(4-fluorophenyl)methylamino]phenyl]methyl carbamimidothioate (CID 138574133) is [5-bromo-2-[(4-fluorophenyl)methylamino]phenyl]methyl carbamimidothioate.
What is the SMILES notation for [5-bromo-2-[(4-fluorophenyl)methylamino]phenyl]methyl carbamimidothioate?
The canonical SMILES for [5-bromo-2-[(4-fluorophenyl)methylamino]phenyl]methyl carbamimidothioate is [H]/N=C(\N)SCc1cc(Br)ccc1NCc1ccc(F)cc1.
What is the InChIKey of [5-bromo-2-[(4-fluorophenyl)methylamino]phenyl]methyl carbamimidothioate?
The InChIKey is OGSTYALKOPFOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN3S/c16-12-3-6-14(11(7-12)9-21-15(18)19)20-8-10-1-4-13(17)5-2-10/h1-7,20H,8-9H2,(H3,18,19).
What are the key properties of [5-bromo-2-[(4-fluorophenyl)methylamino]phenyl]methyl carbamimidothioate?
[5-bromo-2-[(4-fluorophenyl)methylamino]phenyl]methyl carbamimidothioate has a molecular weight of 368.28 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[(4-fluorophenyl)methylamino]phenyl]methyl carbamimidothioate is sourced from PubChem (CID 138574133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).