2-(2-fluorophenyl)-N-(methylcarbamothioyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide

C16H13F4N3OS — CID 166065235

IUPAC2-(2-fluorophenyl)-N-(methylcarbamothioyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESCNC(=S)NC(=O)C(c1cc(C(F)(F)F)ccn1)c1ccccc1F
InChIInChI=1S/C16H13F4N3OS/c1-21-15(25)23-14(24)13(10-4-2-3-5-11(10)17)12-8-9(6-7-22-12)16(18,19)20/h2-8,13H,1H3,(H2,21,23,24,25)
InChIKeyNAYXIJYEXJHUQQ-UHFFFAOYSA-N
MW371.36 g/mol
LogP2.99
Rot. Bonds3

About 2-(2-fluorophenyl)-N-(methylcarbamothioyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide

2-(2-fluorophenyl)-N-(methylcarbamothioyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide (PubChem CID 166065235) has the molecular formula C16H13F4N3OS and a molecular weight of 371.36 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-N-(methylcarbamothioyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)-N-(methylcarbamothioyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide
PubChem CID166065235
Molecular FormulaC16H13F4N3OS
Molecular Weight371.36 g/mol
Exact Mass371.07
IUPAC Name2-(2-fluorophenyl)-N-(methylcarbamothioyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESCNC(=S)NC(=O)C(c1cc(C(F)(F)F)ccn1)c1ccccc1F
InChIInChI=1S/C16H13F4N3OS/c1-21-15(25)23-14(24)13(10-4-2-3-5-11(10)17)12-8-9(6-7-22-12)16(18,19)20/h2-8,13H,1H3,(H2,21,23,24,25)
InChIKeyNAYXIJYEXJHUQQ-UHFFFAOYSA-N
XLogP2.99
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 107858
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CID 42639933
CID 42639933
CID 801772
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CID 2373723
CID 2373723
CID 881931
CID 881931
CID 3794169
CID 3794169
CID 10576280
CID 10576280
CID 11537047
CID 11537047
CID 16225242
CID 16225242
CID 72544411
CID 72544411
CID 2826577
CID 2826577
CID 97964
CID 97964

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-N-(methylcarbamothioyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide?
The IUPAC name of 2-(2-fluorophenyl)-N-(methylcarbamothioyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide (CID 166065235) is 2-(2-fluorophenyl)-N-(methylcarbamothioyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide.
What is the SMILES notation for 2-(2-fluorophenyl)-N-(methylcarbamothioyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide?
The canonical SMILES for 2-(2-fluorophenyl)-N-(methylcarbamothioyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide is CNC(=S)NC(=O)C(c1cc(C(F)(F)F)ccn1)c1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)-N-(methylcarbamothioyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide?
The InChIKey is NAYXIJYEXJHUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3OS/c1-21-15(25)23-14(24)13(10-4-2-3-5-11(10)17)12-8-9(6-7-22-12)16(18,19)20/h2-8,13H,1H3,(H2,21,23,24,25).
What are the key properties of 2-(2-fluorophenyl)-N-(methylcarbamothioyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide?
2-(2-fluorophenyl)-N-(methylcarbamothioyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide has a molecular weight of 371.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-N-(methylcarbamothioyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide is sourced from PubChem (CID 166065235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).