5-amino-N-methyl-3-thiophen-2-yl-1,2,4-triazole-1-carbothioamide

C8H9N5S2 — CID 10514165

IUPAC5-amino-N-methyl-3-thiophen-2-yl-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2cccs2)nc1N
InChIInChI=1S/C8H9N5S2/c1-10-8(14)13-7(9)11-6(12-13)5-3-2-4-15-5/h2-4H,1H3,(H,10,14)(H2,9,11,12)
InChIKeyITMFFGCMNZXSSG-UHFFFAOYSA-N
MW239.33 g/mol
LogP0.94
Rot. Bonds1

About 5-amino-N-methyl-3-thiophen-2-yl-1,2,4-triazole-1-carbothioamide

5-amino-N-methyl-3-thiophen-2-yl-1,2,4-triazole-1-carbothioamide (PubChem CID 10514165) has the molecular formula C8H9N5S2 and a molecular weight of 239.33 g/mol. Its IUPAC name is 5-amino-N-methyl-3-thiophen-2-yl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-N-methyl-3-thiophen-2-yl-1,2,4-triazole-1-carbothioamide
PubChem CID10514165
Molecular FormulaC8H9N5S2
Molecular Weight239.33 g/mol
Exact Mass239.03
IUPAC Name5-amino-N-methyl-3-thiophen-2-yl-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2cccs2)nc1N
InChIInChI=1S/C8H9N5S2/c1-10-8(14)13-7(9)11-6(12-13)5-3-2-4-15-5/h2-4H,1H3,(H,10,14)(H2,9,11,12)
InChIKeyITMFFGCMNZXSSG-UHFFFAOYSA-N
XLogP0.94
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 50.94
H-Bond Donors ≤ 52
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 5-amino-N-methyl-3-thiophen-2-yl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-N-methyl-3-thiophen-2-yl-1,2,4-triazole-1-carbothioamide (CID 10514165) is 5-amino-N-methyl-3-thiophen-2-yl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-N-methyl-3-thiophen-2-yl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-N-methyl-3-thiophen-2-yl-1,2,4-triazole-1-carbothioamide is CNC(=S)n1nc(-c2cccs2)nc1N.
What is the InChIKey of 5-amino-N-methyl-3-thiophen-2-yl-1,2,4-triazole-1-carbothioamide?
The InChIKey is ITMFFGCMNZXSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5S2/c1-10-8(14)13-7(9)11-6(12-13)5-3-2-4-15-5/h2-4H,1H3,(H,10,14)(H2,9,11,12).
What are the key properties of 5-amino-N-methyl-3-thiophen-2-yl-1,2,4-triazole-1-carbothioamide?
5-amino-N-methyl-3-thiophen-2-yl-1,2,4-triazole-1-carbothioamide has a molecular weight of 239.33 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-methyl-3-thiophen-2-yl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 10514165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).