4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide

C14H16FN3S — CID 64763952

IUPAC4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide
SMILESCc1nn(Cc2cc(F)ccc2C(N)=S)c(C)c1C
InChIInChI=1S/C14H16FN3S/c1-8-9(2)17-18(10(8)3)7-11-6-12(15)4-5-13(11)14(16)19/h4-6H,7H2,1-3H3,(H2,16,19)
InChIKeyDJUTUEBGDRAJFI-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.63
Rot. Bonds3

About 4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide

4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide (PubChem CID 64763952) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide
PubChem CID64763952
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide
SMILESCc1nn(Cc2cc(F)ccc2C(N)=S)c(C)c1C
InChIInChI=1S/C14H16FN3S/c1-8-9(2)17-18(10(8)3)7-11-6-12(15)4-5-13(11)14(16)19/h4-6H,7H2,1-3H3,(H2,16,19)
InChIKeyDJUTUEBGDRAJFI-UHFFFAOYSA-N
XLogP2.63
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.63
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-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide (CID 64763952) is 4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide is Cc1nn(Cc2cc(F)ccc2C(N)=S)c(C)c1C.
What is the InChIKey of 4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is DJUTUEBGDRAJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-8-9(2)17-18(10(8)3)7-11-6-12(15)4-5-13(11)14(16)19/h4-6H,7H2,1-3H3,(H2,16,19).
What are the key properties of 4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide?
4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 277.37 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 64763952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).