2-[(3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzenecarbothioamide

C15H18FN3S — CID 82692392

IUPAC2-[(3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzenecarbothioamide
SMILESCCc1cc(CC)n(Cc2ccc(F)cc2C(N)=S)n1
InChIInChI=1S/C15H18FN3S/c1-3-12-8-13(4-2)19(18-12)9-10-5-6-11(16)7-14(10)15(17)20/h5-8H,3-4,9H2,1-2H3,(H2,17,20)
InChIKeyCJNBXRHAEXYWIN-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.83
Rot. Bonds5

About 2-[(3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzenecarbothioamide

2-[(3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzenecarbothioamide (PubChem CID 82692392) has the molecular formula C15H18FN3S and a molecular weight of 291.40 g/mol. Its IUPAC name is 2-[(3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzenecarbothioamide
PubChem CID82692392
Molecular FormulaC15H18FN3S
Molecular Weight291.40 g/mol
Exact Mass291.12
IUPAC Name2-[(3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzenecarbothioamide
SMILESCCc1cc(CC)n(Cc2ccc(F)cc2C(N)=S)n1
InChIInChI=1S/C15H18FN3S/c1-3-12-8-13(4-2)19(18-12)9-10-5-6-11(16)7-14(10)15(17)20/h5-8H,3-4,9H2,1-2H3,(H2,17,20)
InChIKeyCJNBXRHAEXYWIN-UHFFFAOYSA-N
XLogP2.83
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzenecarbothioamide (CID 82692392) is 2-[(3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzenecarbothioamide is CCc1cc(CC)n(Cc2ccc(F)cc2C(N)=S)n1.
What is the InChIKey of 2-[(3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzenecarbothioamide?
The InChIKey is CJNBXRHAEXYWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3S/c1-3-12-8-13(4-2)19(18-12)9-10-5-6-11(16)7-14(10)15(17)20/h5-8H,3-4,9H2,1-2H3,(H2,17,20).
What are the key properties of 2-[(3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzenecarbothioamide?
2-[(3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzenecarbothioamide has a molecular weight of 291.40 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 82692392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).