3,5-diamino-4-(1,3-thiazol-2-yldiazenyl)pyrazole-1-carbothioamide

C7H8N8S2 — CID 139232330

IUPAC3,5-diamino-4-(1,3-thiazol-2-yldiazenyl)pyrazole-1-carbothioamide
SMILESNC(=S)n1nc(N)c(/N=N/c2nccs2)c1N
InChIInChI=1S/C7H8N8S2/c8-4-3(5(9)15(14-4)6(10)16)12-13-7-11-1-2-17-7/h1-2H,9H2,(H2,8,14)(H2,10,16)/b13-12+
InChIKeyAFCDYASSAJVDBF-OUKQBFOZSA-N
MW268.33 g/mol
LogP1.01
Rot. Bonds2

About 3,5-diamino-4-(1,3-thiazol-2-yldiazenyl)pyrazole-1-carbothioamide

3,5-diamino-4-(1,3-thiazol-2-yldiazenyl)pyrazole-1-carbothioamide (PubChem CID 139232330) has the molecular formula C7H8N8S2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 3,5-diamino-4-(1,3-thiazol-2-yldiazenyl)pyrazole-1-carbothioamide.

Molecular Properties

Compound Name3,5-diamino-4-(1,3-thiazol-2-yldiazenyl)pyrazole-1-carbothioamide
PubChem CID139232330
Molecular FormulaC7H8N8S2
Molecular Weight268.33 g/mol
Exact Mass268.03
IUPAC Name3,5-diamino-4-(1,3-thiazol-2-yldiazenyl)pyrazole-1-carbothioamide
SMILESNC(=S)n1nc(N)c(/N=N/c2nccs2)c1N
InChIInChI=1S/C7H8N8S2/c8-4-3(5(9)15(14-4)6(10)16)12-13-7-11-1-2-17-7/h1-2H,9H2,(H2,8,14)(H2,10,16)/b13-12+
InChIKeyAFCDYASSAJVDBF-OUKQBFOZSA-N
XLogP1.01
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-4-(1,3-thiazol-2-yldiazenyl)pyrazole-1-carbothioamide?
The IUPAC name of 3,5-diamino-4-(1,3-thiazol-2-yldiazenyl)pyrazole-1-carbothioamide (CID 139232330) is 3,5-diamino-4-(1,3-thiazol-2-yldiazenyl)pyrazole-1-carbothioamide.
What is the SMILES notation for 3,5-diamino-4-(1,3-thiazol-2-yldiazenyl)pyrazole-1-carbothioamide?
The canonical SMILES for 3,5-diamino-4-(1,3-thiazol-2-yldiazenyl)pyrazole-1-carbothioamide is NC(=S)n1nc(N)c(/N=N/c2nccs2)c1N.
What is the InChIKey of 3,5-diamino-4-(1,3-thiazol-2-yldiazenyl)pyrazole-1-carbothioamide?
The InChIKey is AFCDYASSAJVDBF-OUKQBFOZSA-N. The full InChI is InChI=1S/C7H8N8S2/c8-4-3(5(9)15(14-4)6(10)16)12-13-7-11-1-2-17-7/h1-2H,9H2,(H2,8,14)(H2,10,16)/b13-12+.
What are the key properties of 3,5-diamino-4-(1,3-thiazol-2-yldiazenyl)pyrazole-1-carbothioamide?
3,5-diamino-4-(1,3-thiazol-2-yldiazenyl)pyrazole-1-carbothioamide has a molecular weight of 268.33 g/mol, XLogP of 1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-4-(1,3-thiazol-2-yldiazenyl)pyrazole-1-carbothioamide is sourced from PubChem (CID 139232330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).