5-fluoro-2-methylbenzenecarbothioamide

C8H8FNS — CID 46779084

IUPAC5-fluoro-2-methylbenzenecarbothioamide
SMILESCc1ccc(F)cc1C(N)=S
InChIInChI=1S/C8H8FNS/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H2,10,11)
InChIKeyDDWCADLLCQVIOK-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.77
Rot. Bonds1

About 5-fluoro-2-methylbenzenecarbothioamide

5-fluoro-2-methylbenzenecarbothioamide (PubChem CID 46779084) has the molecular formula C8H8FNS and a molecular weight of 169.22 g/mol. Its IUPAC name is 5-fluoro-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-methylbenzenecarbothioamide
PubChem CID46779084
Molecular FormulaC8H8FNS
Molecular Weight169.22 g/mol
Exact Mass169.04
IUPAC Name5-fluoro-2-methylbenzenecarbothioamide
SMILESCc1ccc(F)cc1C(N)=S
InChIInChI=1S/C8H8FNS/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H2,10,11)
InChIKeyDDWCADLLCQVIOK-UHFFFAOYSA-N
XLogP1.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methylbenzenecarbothioamide?
The IUPAC name of 5-fluoro-2-methylbenzenecarbothioamide (CID 46779084) is 5-fluoro-2-methylbenzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-methylbenzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-methylbenzenecarbothioamide is Cc1ccc(F)cc1C(N)=S.
What is the InChIKey of 5-fluoro-2-methylbenzenecarbothioamide?
The InChIKey is DDWCADLLCQVIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNS/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H2,10,11).
What are the key properties of 5-fluoro-2-methylbenzenecarbothioamide?
5-fluoro-2-methylbenzenecarbothioamide has a molecular weight of 169.22 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methylbenzenecarbothioamide is sourced from PubChem (CID 46779084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).