4-fluoro-N-methylbenzenecarbothioamide

C8H8FNS — CID 83390165

IUPAC4-fluoro-N-methylbenzenecarbothioamide
SMILESCNC(=S)c1ccc(F)cc1
InChIInChI=1S/C8H8FNS/c1-10-8(11)6-2-4-7(9)5-3-6/h2-5H,1H3,(H,10,11)
InChIKeyDWLUJEBVNXIVSS-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.72
Rot. Bonds1

About 4-fluoro-N-methylbenzenecarbothioamide

4-fluoro-N-methylbenzenecarbothioamide (PubChem CID 83390165) has the molecular formula C8H8FNS and a molecular weight of 169.22 g/mol. Its IUPAC name is 4-fluoro-N-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-N-methylbenzenecarbothioamide
PubChem CID83390165
Molecular FormulaC8H8FNS
Molecular Weight169.22 g/mol
Exact Mass169.04
IUPAC Name4-fluoro-N-methylbenzenecarbothioamide
SMILESCNC(=S)c1ccc(F)cc1
InChIInChI=1S/C8H8FNS/c1-10-8(11)6-2-4-7(9)5-3-6/h2-5H,1H3,(H,10,11)
InChIKeyDWLUJEBVNXIVSS-UHFFFAOYSA-N
XLogP1.72
TPSA12.03 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 ≤ 51.72
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 4-fluoro-N-methylbenzenecarbothioamide?
The IUPAC name of 4-fluoro-N-methylbenzenecarbothioamide (CID 83390165) is 4-fluoro-N-methylbenzenecarbothioamide.
What is the SMILES notation for 4-fluoro-N-methylbenzenecarbothioamide?
The canonical SMILES for 4-fluoro-N-methylbenzenecarbothioamide is CNC(=S)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-methylbenzenecarbothioamide?
The InChIKey is DWLUJEBVNXIVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNS/c1-10-8(11)6-2-4-7(9)5-3-6/h2-5H,1H3,(H,10,11).
What are the key properties of 4-fluoro-N-methylbenzenecarbothioamide?
4-fluoro-N-methylbenzenecarbothioamide has a molecular weight of 169.22 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methylbenzenecarbothioamide is sourced from PubChem (CID 83390165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).