(4-fluorophenyl)methyl carbamimidothioate;hydrochloride

C8H10ClFN2S — CID 2803022

IUPAC(4-fluorophenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc(F)cc1
InChIInChI=1S/C8H9FN2S.ClH/c9-7-3-1-6(2-4-7)5-12-8(10)11;/h1-4H,5H2,(H3,10,11);1H
InChIKeySTUFCQTWEPJJSZ-UHFFFAOYSA-N
MW220.70 g/mol
LogP2.37
Rot. Bonds2

About (4-fluorophenyl)methyl carbamimidothioate;hydrochloride

(4-fluorophenyl)methyl carbamimidothioate;hydrochloride (PubChem CID 2803022) has the molecular formula C8H10ClFN2S and a molecular weight of 220.70 g/mol. Its IUPAC name is (4-fluorophenyl)methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(4-fluorophenyl)methyl carbamimidothioate;hydrochloride
PubChem CID2803022
Molecular FormulaC8H10ClFN2S
Molecular Weight220.70 g/mol
Exact Mass220.02
IUPAC Name(4-fluorophenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc(F)cc1
InChIInChI=1S/C8H9FN2S.ClH/c9-7-3-1-6(2-4-7)5-12-8(10)11;/h1-4H,5H2,(H3,10,11);1H
InChIKeySTUFCQTWEPJJSZ-UHFFFAOYSA-N
XLogP2.37
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 52.37
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;hydrochloride?
The IUPAC name of (4-fluorophenyl)methyl carbamimidothioate;hydrochloride (CID 2803022) is (4-fluorophenyl)methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for (4-fluorophenyl)methyl carbamimidothioate;hydrochloride?
The canonical SMILES for (4-fluorophenyl)methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl carbamimidothioate;hydrochloride?
The InChIKey is STUFCQTWEPJJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2S.ClH/c9-7-3-1-6(2-4-7)5-12-8(10)11;/h1-4H,5H2,(H3,10,11);1H.
What are the key properties of (4-fluorophenyl)methyl carbamimidothioate;hydrochloride?
(4-fluorophenyl)methyl carbamimidothioate;hydrochloride has a molecular weight of 220.70 g/mol, XLogP of 2.37, 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;hydrochloride is sourced from PubChem (CID 2803022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).