5-amino-3-methyl-4-phenylpyrazole-1-carbothioamide

C11H12N4S — CID 86277520

IUPAC5-amino-3-methyl-4-phenylpyrazole-1-carbothioamide
SMILESCc1nn(C(N)=S)c(N)c1-c1ccccc1
InChIInChI=1S/C11H12N4S/c1-7-9(8-5-3-2-4-6-8)10(12)15(14-7)11(13)16/h2-6H,12H2,1H3,(H2,13,16)
InChIKeyGZQSOIYSEASNGA-UHFFFAOYSA-N
MW232.31 g/mol
LogP1.53
Rot. Bonds1

About 5-amino-3-methyl-4-phenylpyrazole-1-carbothioamide

5-amino-3-methyl-4-phenylpyrazole-1-carbothioamide (PubChem CID 86277520) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 5-amino-3-methyl-4-phenylpyrazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-3-methyl-4-phenylpyrazole-1-carbothioamide
PubChem CID86277520
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name5-amino-3-methyl-4-phenylpyrazole-1-carbothioamide
SMILESCc1nn(C(N)=S)c(N)c1-c1ccccc1
InChIInChI=1S/C11H12N4S/c1-7-9(8-5-3-2-4-6-8)10(12)15(14-7)11(13)16/h2-6H,12H2,1H3,(H2,13,16)
InChIKeyGZQSOIYSEASNGA-UHFFFAOYSA-N
XLogP1.53
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-amino-3-methyl-4-phenylpyrazole-1-carbothioamide?
The IUPAC name of 5-amino-3-methyl-4-phenylpyrazole-1-carbothioamide (CID 86277520) is 5-amino-3-methyl-4-phenylpyrazole-1-carbothioamide.
What is the SMILES notation for 5-amino-3-methyl-4-phenylpyrazole-1-carbothioamide?
The canonical SMILES for 5-amino-3-methyl-4-phenylpyrazole-1-carbothioamide is Cc1nn(C(N)=S)c(N)c1-c1ccccc1.
What is the InChIKey of 5-amino-3-methyl-4-phenylpyrazole-1-carbothioamide?
The InChIKey is GZQSOIYSEASNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c1-7-9(8-5-3-2-4-6-8)10(12)15(14-7)11(13)16/h2-6H,12H2,1H3,(H2,13,16).
What are the key properties of 5-amino-3-methyl-4-phenylpyrazole-1-carbothioamide?
5-amino-3-methyl-4-phenylpyrazole-1-carbothioamide has a molecular weight of 232.31 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-methyl-4-phenylpyrazole-1-carbothioamide is sourced from PubChem (CID 86277520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).