[4-fluoro-3-(trifluoromethyl)phenyl]carbamodithioic acid

C8H5F4NS2 — CID 88803293

IUPAC[4-fluoro-3-(trifluoromethyl)phenyl]carbamodithioic acid
SMILESFc1ccc(NC(=S)S)cc1C(F)(F)F
InChIInChI=1S/C8H5F4NS2/c9-6-2-1-4(13-7(14)15)3-5(6)8(10,11)12/h1-3H,(H2,13,14,15)
InChIKeySBJCYULLEHYADI-UHFFFAOYSA-N
MW255.26 g/mol
LogP3.47
Rot. Bonds1

About [4-fluoro-3-(trifluoromethyl)phenyl]carbamodithioic acid

[4-fluoro-3-(trifluoromethyl)phenyl]carbamodithioic acid (PubChem CID 88803293) has the molecular formula C8H5F4NS2 and a molecular weight of 255.26 g/mol. Its IUPAC name is [4-fluoro-3-(trifluoromethyl)phenyl]carbamodithioic acid.

Molecular Properties

Compound Name[4-fluoro-3-(trifluoromethyl)phenyl]carbamodithioic acid
PubChem CID88803293
Molecular FormulaC8H5F4NS2
Molecular Weight255.26 g/mol
Exact Mass254.98
IUPAC Name[4-fluoro-3-(trifluoromethyl)phenyl]carbamodithioic acid
SMILESFc1ccc(NC(=S)S)cc1C(F)(F)F
InChIInChI=1S/C8H5F4NS2/c9-6-2-1-4(13-7(14)15)3-5(6)8(10,11)12/h1-3H,(H2,13,14,15)
InChIKeySBJCYULLEHYADI-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
CID 47456942
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 30148120
[4-fluoro-3-(trifluoromethyl)phenyl]hydrazine
CID 2774812
methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112616812
[4-fluoro-3-(trifluoromethyl)anilino]azanium chloride
CID 2774811
2,5-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide
CID 28560319
N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 47456948
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine
CID 62378739
2-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylbenzamide
CID 60615705

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl]carbamodithioic acid?
The IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl]carbamodithioic acid (CID 88803293) is [4-fluoro-3-(trifluoromethyl)phenyl]carbamodithioic acid.
What is the SMILES notation for [4-fluoro-3-(trifluoromethyl)phenyl]carbamodithioic acid?
The canonical SMILES for [4-fluoro-3-(trifluoromethyl)phenyl]carbamodithioic acid is Fc1ccc(NC(=S)S)cc1C(F)(F)F.
What is the InChIKey of [4-fluoro-3-(trifluoromethyl)phenyl]carbamodithioic acid?
The InChIKey is SBJCYULLEHYADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NS2/c9-6-2-1-4(13-7(14)15)3-5(6)8(10,11)12/h1-3H,(H2,13,14,15).
What are the key properties of [4-fluoro-3-(trifluoromethyl)phenyl]carbamodithioic acid?
[4-fluoro-3-(trifluoromethyl)phenyl]carbamodithioic acid has a molecular weight of 255.26 g/mol, XLogP of 3.47, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(trifluoromethyl)phenyl]carbamodithioic acid is sourced from PubChem (CID 88803293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).