1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carbothioamide

C9H12N6S2 — CID 65280653

IUPAC1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carbothioamide
SMILESCC(C)(C)c1nsc(-n2cnc(C(N)=S)n2)n1
InChIInChI=1S/C9H12N6S2/c1-9(2,3)7-12-8(17-14-7)15-4-11-6(13-15)5(10)16/h4H,1-3H3,(H2,10,16)
InChIKeyUKJVELYMHYXHFI-UHFFFAOYSA-N
MW268.37 g/mol
LogP1.05
Rot. Bonds2

About 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carbothioamide

1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carbothioamide (PubChem CID 65280653) has the molecular formula C9H12N6S2 and a molecular weight of 268.37 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carbothioamide
PubChem CID65280653
Molecular FormulaC9H12N6S2
Molecular Weight268.37 g/mol
Exact Mass268.06
IUPAC Name1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carbothioamide
SMILESCC(C)(C)c1nsc(-n2cnc(C(N)=S)n2)n1
InChIInChI=1S/C9H12N6S2/c1-9(2,3)7-12-8(17-14-7)15-4-11-6(13-15)5(10)16/h4H,1-3H3,(H2,10,16)
InChIKeyUKJVELYMHYXHFI-UHFFFAOYSA-N
XLogP1.05
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carbothioamide (CID 65280653) is 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carbothioamide is CC(C)(C)c1nsc(-n2cnc(C(N)=S)n2)n1.
What is the InChIKey of 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carbothioamide?
The InChIKey is UKJVELYMHYXHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6S2/c1-9(2,3)7-12-8(17-14-7)15-4-11-6(13-15)5(10)16/h4H,1-3H3,(H2,10,16).
What are the key properties of 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carbothioamide?
1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carbothioamide has a molecular weight of 268.37 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 65280653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).