(2-bromo-5-fluorophenyl)methyl carbamimidothioate

C8H8BrFN2S — CID 63378368

IUPAC(2-bromo-5-fluorophenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(F)ccc1Br
InChIInChI=1S/C8H8BrFN2S/c9-7-2-1-6(10)3-5(7)4-13-8(11)12/h1-3H,4H2,(H3,11,12)
InChIKeyMYZBXDGKGQKQMF-UHFFFAOYSA-N
MW263.13 g/mol
LogP2.71
Rot. Bonds2

About (2-bromo-5-fluorophenyl)methyl carbamimidothioate

(2-bromo-5-fluorophenyl)methyl carbamimidothioate (PubChem CID 63378368) has the molecular formula C8H8BrFN2S and a molecular weight of 263.13 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)methyl carbamimidothioate.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)methyl carbamimidothioate
PubChem CID63378368
Molecular FormulaC8H8BrFN2S
Molecular Weight263.13 g/mol
Exact Mass261.96
IUPAC Name(2-bromo-5-fluorophenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(F)ccc1Br
InChIInChI=1S/C8H8BrFN2S/c9-7-2-1-6(10)3-5(7)4-13-8(11)12/h1-3H,4H2,(H3,11,12)
InChIKeyMYZBXDGKGQKQMF-UHFFFAOYSA-N
XLogP2.71
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-bromo-5-fluorophenyl)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 (2-bromo-5-fluorophenyl)methyl carbamimidothioate?
The IUPAC name of (2-bromo-5-fluorophenyl)methyl carbamimidothioate (CID 63378368) is (2-bromo-5-fluorophenyl)methyl carbamimidothioate.
What is the SMILES notation for (2-bromo-5-fluorophenyl)methyl carbamimidothioate?
The canonical SMILES for (2-bromo-5-fluorophenyl)methyl carbamimidothioate is [H]/N=C(\N)SCc1cc(F)ccc1Br.
What is the InChIKey of (2-bromo-5-fluorophenyl)methyl carbamimidothioate?
The InChIKey is MYZBXDGKGQKQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFN2S/c9-7-2-1-6(10)3-5(7)4-13-8(11)12/h1-3H,4H2,(H3,11,12).
What are the key properties of (2-bromo-5-fluorophenyl)methyl carbamimidothioate?
(2-bromo-5-fluorophenyl)methyl carbamimidothioate has a molecular weight of 263.13 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluorophenyl)methyl carbamimidothioate is sourced from PubChem (CID 63378368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).