4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide

C15H18FN3S — CID 61237223

IUPAC4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide
SMILESCCc1c(C)nn(Cc2ccc(C(N)=S)cc2F)c1C
InChIInChI=1S/C15H18FN3S/c1-4-13-9(2)18-19(10(13)3)8-12-6-5-11(15(17)20)7-14(12)16/h5-7H,4,8H2,1-3H3,(H2,17,20)
InChIKeyJHOCWLHITVIWNS-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.88
Rot. Bonds4

About 4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide

4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide (PubChem CID 61237223) has the molecular formula C15H18FN3S and a molecular weight of 291.40 g/mol. Its IUPAC name is 4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide
PubChem CID61237223
Molecular FormulaC15H18FN3S
Molecular Weight291.40 g/mol
Exact Mass291.12
IUPAC Name4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide
SMILESCCc1c(C)nn(Cc2ccc(C(N)=S)cc2F)c1C
InChIInChI=1S/C15H18FN3S/c1-4-13-9(2)18-19(10(13)3)8-12-6-5-11(15(17)20)7-14(12)16/h5-7H,4,8H2,1-3H3,(H2,17,20)
InChIKeyJHOCWLHITVIWNS-UHFFFAOYSA-N
XLogP2.88
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.88
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 4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide (CID 61237223) is 4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide is CCc1c(C)nn(Cc2ccc(C(N)=S)cc2F)c1C.
What is the InChIKey of 4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide?
The InChIKey is JHOCWLHITVIWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3S/c1-4-13-9(2)18-19(10(13)3)8-12-6-5-11(15(17)20)7-14(12)16/h5-7H,4,8H2,1-3H3,(H2,17,20).
What are the key properties of 4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide?
4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide has a molecular weight of 291.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 61237223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).