(4-fluorophenyl)methyl carbamimidothioate

C8H9FN2S — CID 2732441

IUPAC(4-fluorophenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(F)cc1
InChIInChI=1S/C8H9FN2S/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)
InChIKeyJRHCKECGYOWIIM-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.95
Rot. Bonds2

About (4-fluorophenyl)methyl carbamimidothioate

(4-fluorophenyl)methyl carbamimidothioate (PubChem CID 2732441) has the molecular formula C8H9FN2S and a molecular weight of 184.24 g/mol. Its IUPAC name is (4-fluorophenyl)methyl carbamimidothioate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl carbamimidothioate
PubChem CID2732441
Molecular FormulaC8H9FN2S
Molecular Weight184.24 g/mol
Exact Mass184.05
IUPAC Name(4-fluorophenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(F)cc1
InChIInChI=1S/C8H9FN2S/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)
InChIKeyJRHCKECGYOWIIM-UHFFFAOYSA-N
XLogP1.95
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.95
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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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl carbamimidothioate?
The IUPAC name of (4-fluorophenyl)methyl carbamimidothioate (CID 2732441) is (4-fluorophenyl)methyl carbamimidothioate.
What is the SMILES notation for (4-fluorophenyl)methyl carbamimidothioate?
The canonical SMILES for (4-fluorophenyl)methyl carbamimidothioate is [H]/N=C(\N)SCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl carbamimidothioate?
The InChIKey is JRHCKECGYOWIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2S/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11).
What are the key properties of (4-fluorophenyl)methyl carbamimidothioate?
(4-fluorophenyl)methyl carbamimidothioate has a molecular weight of 184.24 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl carbamimidothioate is sourced from PubChem (CID 2732441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).