3-amino-4,5,5-tricyano-N-phenyl-1H-pyrazole-2-carbothioamide

C13H9N7S — CID 101348063

IUPAC3-amino-4,5,5-tricyano-N-phenyl-1H-pyrazole-2-carbothioamide
SMILESN#CC1=C(N)N(C(=S)Nc2ccccc2)NC1(C#N)C#N
InChIInChI=1S/C13H9N7S/c14-6-10-11(17)20(19-13(10,7-15)8-16)12(21)18-9-4-2-1-3-5-9/h1-5,19H,17H2,(H,18,21)
InChIKeyOMLGQUHDAHLIDY-UHFFFAOYSA-N
MW295.33 g/mol
LogP0.68
Rot. Bonds1

About 3-amino-4,5,5-tricyano-N-phenyl-1H-pyrazole-2-carbothioamide

3-amino-4,5,5-tricyano-N-phenyl-1H-pyrazole-2-carbothioamide (PubChem CID 101348063) has the molecular formula C13H9N7S and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-amino-4,5,5-tricyano-N-phenyl-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-amino-4,5,5-tricyano-N-phenyl-1H-pyrazole-2-carbothioamide
PubChem CID101348063
Molecular FormulaC13H9N7S
Molecular Weight295.33 g/mol
Exact Mass295.06
IUPAC Name3-amino-4,5,5-tricyano-N-phenyl-1H-pyrazole-2-carbothioamide
SMILESN#CC1=C(N)N(C(=S)Nc2ccccc2)NC1(C#N)C#N
InChIInChI=1S/C13H9N7S/c14-6-10-11(17)20(19-13(10,7-15)8-16)12(21)18-9-4-2-1-3-5-9/h1-5,19H,17H2,(H,18,21)
InChIKeyOMLGQUHDAHLIDY-UHFFFAOYSA-N
XLogP0.68
TPSA124.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-amino-4,5,5-tricyano-N-phenyl-1H-pyrazole-2-carbothioamide?
The IUPAC name of 3-amino-4,5,5-tricyano-N-phenyl-1H-pyrazole-2-carbothioamide (CID 101348063) is 3-amino-4,5,5-tricyano-N-phenyl-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 3-amino-4,5,5-tricyano-N-phenyl-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 3-amino-4,5,5-tricyano-N-phenyl-1H-pyrazole-2-carbothioamide is N#CC1=C(N)N(C(=S)Nc2ccccc2)NC1(C#N)C#N.
What is the InChIKey of 3-amino-4,5,5-tricyano-N-phenyl-1H-pyrazole-2-carbothioamide?
The InChIKey is OMLGQUHDAHLIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N7S/c14-6-10-11(17)20(19-13(10,7-15)8-16)12(21)18-9-4-2-1-3-5-9/h1-5,19H,17H2,(H,18,21).
What are the key properties of 3-amino-4,5,5-tricyano-N-phenyl-1H-pyrazole-2-carbothioamide?
3-amino-4,5,5-tricyano-N-phenyl-1H-pyrazole-2-carbothioamide has a molecular weight of 295.33 g/mol, XLogP of 0.68, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5,5-tricyano-N-phenyl-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 101348063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).