2-carbamothioyl-5-fluorobenzoic acid

C8H6FNO2S — CID 82670733

IUPAC2-carbamothioyl-5-fluorobenzoic acid
SMILESNC(=S)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C8H6FNO2S/c9-4-1-2-5(7(10)13)6(3-4)8(11)12/h1-3H,(H2,10,13)(H,11,12)
InChIKeyAPFDOKDRJSLMFG-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.16
Rot. Bonds2

About 2-carbamothioyl-5-fluorobenzoic acid

2-carbamothioyl-5-fluorobenzoic acid (PubChem CID 82670733) has the molecular formula C8H6FNO2S and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-carbamothioyl-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-carbamothioyl-5-fluorobenzoic acid
PubChem CID82670733
Molecular FormulaC8H6FNO2S
Molecular Weight199.21 g/mol
Exact Mass199.01
IUPAC Name2-carbamothioyl-5-fluorobenzoic acid
SMILESNC(=S)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C8H6FNO2S/c9-4-1-2-5(7(10)13)6(3-4)8(11)12/h1-3H,(H2,10,13)(H,11,12)
InChIKeyAPFDOKDRJSLMFG-UHFFFAOYSA-N
XLogP1.16
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 117279010
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2-chloro-4-fluorobenzenecarbothioamide
CID 46779076
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
CID 161054103
2,4-difluorobenzamide;dihydrochloride
CID 22032026
CID 149008622
CID 149008622
2-chloro-4-fluorobenzoic acid;2-chloro-5-fluorobenzoic acid
CID 159908135
2-(3-amino-3-oxoprop-1-enyl)-4-fluorobenzoic acid
CID 169481992
2-(tert-butylamino)-5-fluorobenzenecarbothioamide
CID 63672652
2-(2-carbamothioyl-4-fluoro-N-methylanilino)acetamide
CID 63672665
N-(2-carbamothioyl-4-fluorophenyl)-5-fluoro-2-hydroxybenzamide
CID 82683463
2-(azocan-1-yl)-5-fluorobenzenecarbothioamide
CID 63675049

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-5-fluorobenzoic acid?
The IUPAC name of 2-carbamothioyl-5-fluorobenzoic acid (CID 82670733) is 2-carbamothioyl-5-fluorobenzoic acid.
What is the SMILES notation for 2-carbamothioyl-5-fluorobenzoic acid?
The canonical SMILES for 2-carbamothioyl-5-fluorobenzoic acid is NC(=S)c1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-carbamothioyl-5-fluorobenzoic acid?
The InChIKey is APFDOKDRJSLMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO2S/c9-4-1-2-5(7(10)13)6(3-4)8(11)12/h1-3H,(H2,10,13)(H,11,12).
What are the key properties of 2-carbamothioyl-5-fluorobenzoic acid?
2-carbamothioyl-5-fluorobenzoic acid has a molecular weight of 199.21 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-5-fluorobenzoic acid is sourced from PubChem (CID 82670733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).