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

C14H17FN4S — CID 79242452

IUPAC5-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
SMILESCc1nn(C)c(C)c1CNc1ccc(F)cc1C(N)=S
InChIInChI=1S/C14H17FN4S/c1-8-12(9(2)19(3)18-8)7-17-13-5-4-10(15)6-11(13)14(16)20/h4-6,17H,7H2,1-3H3,(H2,16,20)
InChIKeyRAIZDJCZGGTYIW-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.42
Rot. Bonds4

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

5-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide (PubChem CID 79242452) has the molecular formula C14H17FN4S and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
PubChem CID79242452
Molecular FormulaC14H17FN4S
Molecular Weight292.38 g/mol
Exact Mass292.12
IUPAC Name5-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
SMILESCc1nn(C)c(C)c1CNc1ccc(F)cc1C(N)=S
InChIInChI=1S/C14H17FN4S/c1-8-12(9(2)19(3)18-8)7-17-13-5-4-10(15)6-11(13)14(16)20/h4-6,17H,7H2,1-3H3,(H2,16,20)
InChIKeyRAIZDJCZGGTYIW-UHFFFAOYSA-N
XLogP2.42
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107929104
2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 28938789
2-amino-4-fluoro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide
CID 79231107
2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid
CID 79835108
methyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate
CID 79231109
5-fluoro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide
CID 55234103
2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide
CID 63673179
2-(tert-butylamino)-5-fluorobenzenecarbothioamide
CID 63672652
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-5-fluorobenzenecarbothioamide
CID 63673011
2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928886
3-amino-N-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide
CID 82992380
2-(2,4-difluorophenyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol
CID 111334389

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide (CID 79242452) is 5-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide is Cc1nn(C)c(C)c1CNc1ccc(F)cc1C(N)=S.
What is the InChIKey of 5-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide?
The InChIKey is RAIZDJCZGGTYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4S/c1-8-12(9(2)19(3)18-8)7-17-13-5-4-10(15)6-11(13)14(16)20/h4-6,17H,7H2,1-3H3,(H2,16,20).
What are the key properties of 5-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide?
5-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide has a molecular weight of 292.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 79242452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).