(2-chloro-6-fluorophenyl)methyl carbamimidothioate

C8H8ClFN2S — CID 2732446

IUPAC(2-chloro-6-fluorophenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1c(F)cccc1Cl
InChIInChI=1S/C8H8ClFN2S/c9-6-2-1-3-7(10)5(6)4-13-8(11)12/h1-3H,4H2,(H3,11,12)
InChIKeyAJLZWUZGPRPJLO-UHFFFAOYSA-N
MW218.68 g/mol
LogP2.61
Rot. Bonds2

About (2-chloro-6-fluorophenyl)methyl carbamimidothioate

(2-chloro-6-fluorophenyl)methyl carbamimidothioate (PubChem CID 2732446) has the molecular formula C8H8ClFN2S and a molecular weight of 218.68 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl carbamimidothioate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl carbamimidothioate
PubChem CID2732446
Molecular FormulaC8H8ClFN2S
Molecular Weight218.68 g/mol
Exact Mass218.01
IUPAC Name(2-chloro-6-fluorophenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1c(F)cccc1Cl
InChIInChI=1S/C8H8ClFN2S/c9-6-2-1-3-7(10)5(6)4-13-8(11)12/h1-3H,4H2,(H3,11,12)
InChIKeyAJLZWUZGPRPJLO-UHFFFAOYSA-N
XLogP2.61
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 52.61
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

p-Chlorobenzylpseudothiuronium chloride
CID 68342
Pseudourea, 2-(2-chlorobenzyl)-2-thio-, hydrochloride
CID 199161
2-(3,4-Dichloro-benzyl)-isothiourea hydrochloride
CID 2830968
Rrd-251
CID 234811
P-Chlorobenzylpseudothiuronium bromide
CID 15945669
4-Chlorobenzyl carbamimidothioate
CID 68343
2-Chlorobenzyl Carbamimidothioate
CID 199162
3-Chlorobenzyl carbamimidothioate hydrochloride
CID 13266247
4-Fluorobenzyl carbamimidothioate hydrochloride
CID 2803022
S-(3,4-dichlorobenzyl)isothiourea
CID 348494
Carbamimidothioic acid, (3-chlorophenyl)methyl ester
CID 426791
4-Fluorobenzyl carbamimidothioate
CID 2732441

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl carbamimidothioate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl carbamimidothioate (CID 2732446) is (2-chloro-6-fluorophenyl)methyl carbamimidothioate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl carbamimidothioate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl carbamimidothioate is [H]/N=C(\N)SCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl carbamimidothioate?
The InChIKey is AJLZWUZGPRPJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFN2S/c9-6-2-1-3-7(10)5(6)4-13-8(11)12/h1-3H,4H2,(H3,11,12).
What are the key properties of (2-chloro-6-fluorophenyl)methyl carbamimidothioate?
(2-chloro-6-fluorophenyl)methyl carbamimidothioate has a molecular weight of 218.68 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl carbamimidothioate is sourced from PubChem (CID 2732446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).