(4-bromo-2-fluorophenyl)methyl carbamimidothioate

C8H8BrFN2S — CID 47105030

IUPAC(4-bromo-2-fluorophenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(Br)cc1F
InChIInChI=1S/C8H8BrFN2S/c9-6-2-1-5(7(10)3-6)4-13-8(11)12/h1-3H,4H2,(H3,11,12)
InChIKeyWXZWWYKIWKCVRE-UHFFFAOYSA-N
MW263.13 g/mol
LogP2.71
Rot. Bonds2

About (4-bromo-2-fluorophenyl)methyl carbamimidothioate

(4-bromo-2-fluorophenyl)methyl carbamimidothioate (PubChem CID 47105030) has the molecular formula C8H8BrFN2S and a molecular weight of 263.13 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl carbamimidothioate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl carbamimidothioate
PubChem CID47105030
Molecular FormulaC8H8BrFN2S
Molecular Weight263.13 g/mol
Exact Mass261.96
IUPAC Name(4-bromo-2-fluorophenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(Br)cc1F
InChIInChI=1S/C8H8BrFN2S/c9-6-2-1-5(7(10)3-6)4-13-8(11)12/h1-3H,4H2,(H3,11,12)
InChIKeyWXZWWYKIWKCVRE-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'}

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Related Compounds

4-Bromobenzyl carbamimidothioate hydrobromide
CID 12465608
4-Fluorobenzyl carbamimidothioate hydrochloride
CID 2803022
2-[(4-Bromophenyl)methyl]isothiourea
CID 436818
4-Fluorobenzyl carbamimidothioate
CID 2732441
Amino[(4-fluorobenzyl)sulfanyl]methaniminium chloride
CID 2732440
(3-Fluorophenyl)methyl carbamimidothioate
CID 8830056
[Amino-[[3-[[amino(azaniumylidene)methyl]sulfanylmethyl]-5-bromophenyl]methylsulfanyl]methylidene]azanium
CID 145707025
[3-Bromanyl-5-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate
CID 145707026
[(2-Fluorophenyl)methyl]thiocarboxamidine
CID 2732443
(2,4-Difluorophenyl)methyl carbamimidothioate
CID 11989967
(2,6-Difluorophenyl)methyl carbamimidothioate
CID 21039647
(2,3-Difluorophenyl)methyl carbamimidothioate
CID 36523130

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl carbamimidothioate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl carbamimidothioate (CID 47105030) is (4-bromo-2-fluorophenyl)methyl carbamimidothioate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl carbamimidothioate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl carbamimidothioate is [H]/N=C(\N)SCc1ccc(Br)cc1F.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl carbamimidothioate?
The InChIKey is WXZWWYKIWKCVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFN2S/c9-6-2-1-5(7(10)3-6)4-13-8(11)12/h1-3H,4H2,(H3,11,12).
What are the key properties of (4-bromo-2-fluorophenyl)methyl carbamimidothioate?
(4-bromo-2-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 (4-bromo-2-fluorophenyl)methyl carbamimidothioate is sourced from PubChem (CID 47105030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).